Gaussian 16 GINC-CIBELES2-326 VALENTIN Optimization Imidacloprid/ CONF2 octanol EM64L-G16RevC.01 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 66 66 442 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C9H10ClN5O2)] C1[X(C9H10ClN5O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 245.58159999999987 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8707,-.6847,-.7569;-3.4235,-2.7456,.3762;-4.0471,-1.2648,-1.0304;-1.3182,1.1578,.5785;-2.7182,1.0084,-1.0947;-2.3999,-.856,.4363;2.347,-1.0495,-.2498;-3.3284,-1.6339,-.1069;-1.0826,2.3706,-.1875;-2.2767,2.3906,-1.1399;-.3985,.7292,1.6067;-2.2065,.3679,-.0465;.9673,.4012,1.0616;2.0617,1.2281,1.2826;1.1757,-.7344,.2886;3.2925,.907,.7364;3.3589,-.2467,-.0265;-.1331,2.3075,-.7266;-1.0485,3.2427,.464;-3.0681,3.0572,-.7913;-2.0001,2.6814,-2.1509;-.8292,-.1325,2.1132;-.3179,1.5298,2.3441;-3.5291,.6655,-1.5819;1.9573,2.1248,1.8816;.3624,-1.4253,.0942;4.1593,1.5331,.8928; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097131/Gau-568.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097131/" chk=/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Imidacloprid/ CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 8 8 9 11 12 10 12 24 8 12 15 17 10 18 19 20 21 13 22 23 14 15 16 25 26 17 27 1.7352 1.2159 1.2271 1.4537 1.4446 1.343 1.4517 1.3308 1.0062 1.3275 1.3298 1.3271 1.3108 1.5275 1.0936 1.0891 1.0918 1.0878 1.5067 1.0884 1.0914 1.3894 1.3894 1.3843 1.0834 1.0847 1.3848 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 9 11 10 10 12 8 15 2 2 3 4 4 4 10 10 18 5 5 5 9 9 20 4 4 4 13 13 22 4 4 5 11 11 14 13 13 16 7 7 13 14 14 17 1 1 7 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 12 24 24 12 17 3 6 6 10 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 15 15 16 25 25 13 26 26 17 27 27 7 16 16 121.2911 110.649 125.3012 111.4586 123.6788 121.8171 119.4997 117.8285 121.8873 115.3337 122.7788 102.2843 110.6317 110.9677 111.8517 112.7642 108.2895 101.882 110.5428 111.1445 112.0599 112.5925 108.5355 112.5922 108.3088 108.0767 110.7786 109.7083 107.1917 109.7441 117.9374 132.305 121.7956 121.0122 117.1786 119.9711 120.3092 119.7197 123.5132 115.9678 120.5189 116.9515 121.4468 121.6002 116.5043 118.9443 124.5508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 24 24 24 10 10 24 24 12 12 8 8 17 17 15 15 4 4 4 18 18 18 19 19 19 4 4 22 22 23 23 11 11 15 15 11 11 14 14 13 13 25 25 14 14 27 27 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 8 8 12 12 15 15 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 10 18 19 10 18 19 13 22 23 13 22 23 5 6 5 6 9 20 21 9 20 21 4 6 4 6 2 3 4 5 13 26 1 16 5 20 21 5 20 21 5 20 21 14 15 14 15 14 15 16 25 16 25 7 26 7 26 17 27 17 27 1 7 1 7 179.8375 179.0916 59.8157 -60.4087 16.9691 -102.3067 137.4688 -63.217 173.9347 58.1179 96.1743 -26.6739 -142.4908 -7.3764 171.4515 -168.6268 10.2011 16.4788 -102.7769 136.6313 176.9835 57.7277 -62.8641 -6.5309 174.8693 -167.4546 13.9456 178.6443 -1.5083 175.9385 -5.5533 0.5755 -179.3071 -179.5331 0.2003 -19.0468 99.1292 -138.1779 99.3681 -142.4559 -19.763 -138.2913 -20.1153 102.5776 107.4888 -71.1291 -131.0581 50.3241 -12.9119 168.4703 -178.4176 1.5855 0.2507 -179.7461 177.8865 -2.236 -0.793 179.0845 0.43 179.9783 -179.5731 -0.0248 179.0337 -0.6936 -0.5139 179.7588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 459 A 442 A 709 459 1296.6276398224 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 442 RedAO= T EigKep= 2.79D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 Berny optimization. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00708 0.01058 0.01364 0.01590 0.01632 0.01915 0.02209 0.02275 0.02293 0.02307 0.02360 0.02479 0.02567 0.02660 0.02699 0.02988 0.04506 0.04678 0.05665 0.05844 0.06078 0.06607 0.07803 0.08113 0.08196 0.08329 0.10070 0.10397 0.13320 0.13448 0.15979 0.16004 0.16022 0.19257 0.21532 0.22201 0.22390 0.23104 0.23392 0.23692 0.24207 0.24983 0.25463 0.26121 0.28078 0.29017 0.29601 0.32065 0.34407 0.34603 0.34650 0.34729 0.34939 0.35063 0.35124 0.35502 0.35606 0.35928 0.36529 0.39078 0.42007 0.43728 0.46311 0.46747 0.47425 0.49166 0.51724 0.56189 0.57038 0.59897 0.63556 0.84500 0.95077 1.00928 -4.65323866e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.34898 2.34311 2.36461 2.78198 2.76741 2.55652 2.77546 2.53526 1.90887 2.53816 2.54135 2.53452 2.48924 2.89824 2.06972 2.05876 2.06718 2.05699 2.86083 2.05724 2.06237 2.64026 2.63675 2.62631 2.04991 2.04950 2.62968 2.04401 2.11647 1.91323 2.17366 1.93040 2.17010 2.09691 2.07366 2.04769 2.11624 2.01675 2.15019 1.78052 1.91811 1.93057 1.94870 1.97602 1.90682 1.76955 1.91984 1.93802 1.95142 1.97170 1.90975 1.96816 1.88534 1.86676 1.93205 1.92286 1.88561 1.92398 2.06194 2.29700 2.12431 2.10811 2.05046 2.09228 2.10025 2.09064 2.15359 2.02759 2.10200 2.03885 2.12629 2.11804 2.02954 2.07018 2.18345 3.14003 3.10388 1.03443 -1.07251 0.36332 -1.70613 2.47011 -1.21102 2.93137 0.90539 1.46784 -0.67296 -2.69893 -0.15292 2.96660 -2.87744 0.24208 0.35819 -1.70937 2.45721 3.06400 0.99644 -1.12016 -0.14461 3.02302 -2.87133 0.29629 3.11314 -0.02993 3.07575 -0.09354 -0.00030 3.13987 -3.13816 0.00792 -0.41265 1.63203 -2.48769 1.63492 -2.60358 -0.44012 -2.48751 -0.44282 1.72064 1.61674 -1.49770 -2.55201 0.61674 -0.46748 2.70127 -3.10830 0.03931 0.00699 -3.12858 3.10861 -0.03151 -0.00694 3.13613 -0.00037 -3.13933 3.13524 -0.00372 3.13858 -0.00760 -0.00563 3.13138 0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00004 -0.00002 -0.00004 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00006 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 0.00023 0.00023 0.00024 0.00004 0.00003 -0.00023 -0.00023 0.00008 0.00008 0.00008 0.00008 -0.00002 0.00007 0.00009 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00006 0.00005 0.00007 0.00006 0.00008 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00009 0.00003 -0.00007 -0.00002 0.00001 -0.00003 -0.00000 -0.00007 0.00003 -0.00010 0.00000 0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00006 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00024 0.00024 0.00024 0.00004 0.00003 -0.00023 -0.00023 0.00008 0.00008 0.00008 0.00008 -0.00002 0.00007 0.00009 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00004 0.00003 0.00005 0.00005 0.00007 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00009 0.00002 -0.00007 -0.00002 0.00001 -0.00003 -0.00000 -0.00007 0.00002 -0.00010 -0.00000 3.34901 2.34309 2.36457 2.78199 2.76741 2.55652 2.77545 2.53523 1.90887 2.53819 2.54137 2.53451 2.48924 2.89824 2.06972 2.05876 2.06718 2.05699 2.86083 2.05724 2.06237 2.64024 2.63676 2.62632 2.04991 2.04950 2.62966 2.04401 2.11646 1.91323 2.17366 1.93042 2.17016 2.09695 2.07365 2.04768 2.11625 2.01674 2.15019 1.78052 1.91811 1.93058 1.94870 1.97602 1.90683 1.76955 1.91984 1.93802 1.95142 1.97171 1.90975 1.96815 1.88534 1.86675 1.93207 1.92285 1.88561 1.92398 2.06193 2.29701 2.12430 2.10811 2.05046 2.09228 2.10025 2.09064 2.15359 2.02759 2.10201 2.03884 2.12629 2.11805 2.02953 2.07018 2.18347 3.14003 3.10386 1.03441 -1.07253 0.36332 -1.70613 2.47011 -1.21102 2.93135 0.90538 1.46782 -0.67300 -2.69897 -0.15295 2.96658 -2.87744 0.24208 0.35816 -1.70939 2.45718 3.06423 0.99668 -1.11992 -0.14457 3.02305 -2.87156 0.29606 3.11323 -0.02985 3.07583 -0.09346 -0.00032 3.13994 -3.13807 0.00792 -0.41263 1.63205 -2.48768 1.63494 -2.60357 -0.44010 -2.48749 -0.44281 1.72065 1.61676 -1.49765 -2.55198 0.61679 -0.46743 2.70134 -3.10828 0.03934 0.00699 -3.12857 3.10861 -0.03160 -0.00692 3.13606 -0.00039 -3.13932 3.13521 -0.00372 3.13851 -0.00757 -0.00572 3.13137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.000376 0.000067 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.661650e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 8 8 9 11 12 10 12 24 8 12 15 17 10 18 19 20 21 13 22 23 14 15 16 25 26 17 27 1.7722 1.2399 1.2513 1.4722 1.4645 1.3529 1.4687 1.3416 1.0101 1.3431 1.3448 1.3412 1.3172 1.5337 1.0952 1.0894 1.0939 1.0885 1.5139 1.0886 1.0914 1.3972 1.3953 1.3898 1.0848 1.0846 1.3916 1.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 9 11 10 10 12 8 15 2 2 3 4 4 4 10 10 18 5 5 5 9 9 20 4 4 4 13 13 22 4 4 5 11 11 14 13 13 16 7 7 13 14 14 17 1 1 7 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 12 24 24 12 17 3 6 6 10 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 15 15 16 25 25 13 26 26 17 27 27 7 16 16 121.2648 109.62 124.5414 110.6038 124.3374 120.1443 118.8122 117.3239 121.2515 115.5514 123.1971 102.0165 109.8998 110.6138 111.6521 113.2178 109.253 101.3877 109.9987 111.0402 111.808 112.9703 109.4206 112.7674 108.0221 106.9576 110.6983 110.1716 108.0376 110.2357 118.1405 131.6083 121.714 120.7858 117.4827 119.8788 120.3355 119.7849 123.3919 116.1722 120.4359 116.8176 121.8276 121.3547 116.2843 118.6127 125.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 24 24 24 10 10 24 24 12 12 8 8 17 17 15 15 4 4 4 18 18 18 19 19 19 4 4 22 22 23 23 11 11 15 15 11 11 14 14 13 13 25 25 14 14 27 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 8 8 12 12 15 15 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 10 18 19 10 18 19 13 22 23 13 22 23 5 6 5 6 9 20 21 9 20 21 4 6 4 6 2 3 4 5 13 26 1 16 5 20 21 5 20 21 5 20 21 14 15 14 15 14 15 16 25 16 25 7 26 7 26 17 27 17 27 1 7 1 179.9104 177.8392 59.2685 -61.4505 20.8165 -97.7542 141.5267 -69.3863 167.9549 51.8751 84.1012 -38.5576 -154.6374 -8.7618 169.9734 -164.8653 13.8699 20.5226 -97.9395 140.7879 175.554 57.0919 -64.1807 -8.2853 173.2063 -164.5152 16.9764 178.37 -1.7148 176.2276 -5.3597 -0.017 179.9016 -179.8034 0.454 -23.6432 93.5086 -142.5342 93.6741 -149.1741 -25.2168 -142.5237 -25.3719 98.5854 92.6323 -85.8117 -146.2196 35.3364 -26.7844 154.7716 -178.0925 2.2521 0.4007 -179.2547 178.11 -1.8052 -0.3979 179.6869 -0.0212 -179.8703 179.6361 -0.213 179.8277 -0.4352 -0.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0260154131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8707,-.6847,-.7569;-3.4235,-2.7456,.3762;-4.0471,-1.2648,-1.0304;-1.3182,1.1578,.5785;-2.7182,1.0084,-1.0947;-2.3999,-.856,.4363;2.347,-1.0495,-.2498;-3.3284,-1.6339,-.1069;-1.0826,2.3706,-.1875;-2.2767,2.3906,-1.1399;-.3985,.7292,1.6067;-2.2065,.3679,-.0465;.9673,.4012,1.0616;2.0617,1.2281,1.2826;1.1757,-.7344,.2886;3.2925,.907,.7364;3.3589,-.2467,-.0265;-.1331,2.3076,-.7266;-1.0485,3.2427,.464;-3.0681,3.0572,-.7913;-2.0001,2.6814,-2.1509;-.8292,-.1325,2.1132;-.3179,1.5298,2.3441;-3.5291,.6655,-1.5819;1.9573,2.1248,1.8816;.3624,-1.4253,.0942;4.1593,1.5331,.8928; 0.000000 8.621197 0.000000 8.940812 2.135507 0.000000 6.594026 4.439525 3.987997 0.000000 7.782845 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0.6964754 0.2227309 0.1899565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 442 RedAO= T EigKep= 2.96D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 1 1.05553207e+00 5.50227515e+00 2.54150834e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013844778 -0.004061560 -0.006448114 -0.004135050 -0.032566944 0.012642591 -0.019258199 0.009027305 -0.024374810 0.001001789 0.001681677 0.005028823 -0.006605217 -0.002207503 -0.009898990 0.009554866 -0.000938274 0.010484338 0.001660432 -0.010001070 -0.006339669 0.009868956 0.011089302 0.004109902 0.003856849 0.008466766 -0.002032306 -0.000150117 0.008676991 -0.003892569 0.002189373 -0.001541835 0.008322839 0.000402217 0.001900793 0.000627010 -0.000397940 0.000405263 0.001571071 -0.000518693 0.004518875 0.002723968 -0.009644538 -0.002741785 0.001198733 0.003096883 0.004454114 0.001809096 -0.002530518 0.005077983 0.003529089 0.001127501 -0.001237981 -0.000328934 0.000013615 0.000534612 0.001144798 -0.001360450 0.000297310 0.001178461 0.000241341 0.000098289 -0.001238590 -0.000221500 -0.000757209 -0.000435984 0.000076308 0.001209109 0.000114758 -0.001681450 -0.002360518 -0.000035985 -0.000259610 0.000821778 0.000602673 -0.001147109 0.000034327 0.000053966 0.000975483 0.000120184 -0.000116165 0.032566944 0.006837853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1233.56873894142 -1233.56874301732 -0.000004075894 -1233.56874300409 0.000000013231 -1233.56874308361 -0.000000079524 -1233.56874308590 -0.000000002291 -1233.56874308702 -0.000000001123 -1233.56874308714 -0.000000000118 -1233.56874308718 -0.000000000036 -1233.56874308717 0.000000000012 -1233.56874309 9 1.229460095684e+03 -5.483735893467e+03 1.727648253728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295453 LenY= 4246084313 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45473.400S 2023-05-19T23:56:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.414272 -0.180266 -0.143919 0.152556 -0.340405 -0.059087 0.001480 -0.268296 -0.187387 -0.330454 -1.003411 0.152666 1.117367 -0.179816 -0.630444 -0.133311 -0.516596 0.209769 0.194560 0.198080 0.198645 0.235729 0.193669 0.358988 0.168161 0.192045 0.185404 -0.00000 -101.55989 -19.15137 -19.14750 -14.57143 -14.36796 -14.36018 -14.35031 -14.33414 -10.31377 -10.27723 -10.22389 -10.22286 -10.22280 -10.22180 -10.20538 -10.20230 -10.20059 -9.47463 -7.23899 -7.22970 -7.22911 -1.23713 -1.05383 -1.04279 -0.98099 -0.95274 -0.92715 -0.86417 -0.83188 -0.78964 -0.78005 -0.72562 -0.68794 -0.65998 -0.64974 -0.63223 -0.59455 -0.56849 -0.54973 -0.53479 -0.52426 -0.51992 -0.51567 -0.49729 -0.49277 -0.47822 -0.45201 -0.44783 -0.43256 -0.42143 -0.41820 -0.40938 -0.40102 -0.38762 -0.38297 -0.35448 -0.34698 -0.32725 -0.32577 -0.31872 -0.30732 -0.29098 -0.28343 -0.27979 -0.26921 -0.25631 -0.07825 -0.05015 -0.03833 0.00043 0.00653 0.01191 0.02004 0.02113 0.02689 0.03619 0.03961 0.04520 0.04605 0.05377 0.06034 0.06711 0.07240 0.07346 0.07918 0.08514 0.09072 0.09540 0.09829 0.10267 0.10722 0.11438 0.11802 0.11962 0.12062 0.12856 0.13197 0.13595 0.13994 0.14461 0.14754 0.14985 0.15290 0.15923 0.16276 0.16608 0.16856 0.17543 0.17855 0.18063 0.18213 0.18773 0.19659 0.19851 0.20101 0.20647 0.21023 0.21476 0.21772 0.22121 0.22250 0.22994 0.23113 0.23324 0.24098 0.24171 0.24492 0.24779 0.25353 0.25742 0.25936 0.26251 0.26829 0.27378 0.27765 0.28238 0.28373 0.28716 0.29547 0.30265 0.30438 0.30701 0.31137 0.31391 0.31789 0.32099 0.32323 0.32740 0.33350 0.33685 0.34452 0.35060 0.35784 0.36150 0.36519 0.37781 0.38346 0.38661 0.39739 0.40728 0.42162 0.43204 0.43948 0.45138 0.46369 0.46749 0.47723 0.48167 0.49236 0.49777 0.51309 0.52280 0.53255 0.54465 0.56521 0.57622 0.58189 0.58669 0.58878 0.60025 0.61266 0.62932 0.63311 0.63860 0.65042 0.65362 0.67135 0.67758 0.68104 0.68796 0.69047 0.70277 0.70533 0.71657 0.72260 0.72398 0.73337 0.73961 0.75558 0.76035 0.76710 0.78239 0.80038 0.80400 0.83216 0.83965 0.84185 0.85193 0.85816 0.86382 0.87233 0.87565 0.87915 0.88626 0.89388 0.90456 0.91061 0.92041 0.92837 0.93250 0.94333 0.95271 0.95477 0.96550 0.97011 0.97998 0.98932 1.00992 1.01927 1.02896 1.03580 1.06052 1.07242 1.07965 1.08504 1.10078 1.11794 1.12837 1.12953 1.14439 1.15533 1.16162 1.18523 1.19451 1.19822 1.21811 1.23538 1.24644 1.25299 1.27970 1.28274 1.29916 1.31257 1.35753 1.37462 1.42802 1.43535 1.46721 1.47292 1.48839 1.50566 1.51136 1.52811 1.53347 1.54258 1.55987 1.57080 1.57989 1.59031 1.60008 1.60621 1.62201 1.62899 1.64235 1.65517 1.66556 1.67317 1.67698 1.68975 1.70383 1.71635 1.72046 1.72526 1.74030 1.75271 1.77928 1.78988 1.79636 1.81104 1.82548 1.82625 1.84220 1.87065 1.87681 1.89670 1.90685 1.93411 1.93944 1.95574 1.96602 1.98041 2.00062 2.05832 2.07160 2.09225 2.09802 2.11121 2.11754 2.13071 2.14311 2.16094 2.16873 2.19888 2.21903 2.23708 2.25160 2.26772 2.29271 2.29936 2.31287 2.33613 2.36061 2.38527 2.39458 2.40677 2.42668 2.43069 2.45899 2.47614 2.48388 2.50658 2.53581 2.54696 2.55274 2.56905 2.58622 2.60150 2.62460 2.63949 2.67167 2.68256 2.69003 2.71584 2.72083 2.73571 2.73989 2.75178 2.77345 2.77774 2.79305 2.80137 2.81191 2.82062 2.84152 2.85177 2.85807 2.86471 2.88089 2.89126 2.90151 2.90783 2.93196 2.94186 2.96097 2.96601 2.97470 2.98685 3.01223 3.05342 3.06777 3.07706 3.11114 3.12838 3.15035 3.21499 3.27205 3.28748 3.33212 3.34438 3.39038 3.46763 3.47669 3.50295 3.50503 3.55453 3.57178 3.60919 3.63472 3.65054 3.71183 3.72356 3.77754 3.78292 3.79853 3.85026 3.87998 3.93626 3.94451 3.96982 4.00093 4.03358 4.05908 4.09903 4.23268 4.29745 4.39829 4.42667 4.47035 4.50157 4.73126 4.87131 4.93361 4.98878 5.03151 5.04437 5.14009 5.18061 5.20966 5.22706 5.86607 6.20272 9.77508 23.64044 23.83274 23.84519 23.86794 23.89304 23.90678 23.98431 24.06407 24.12549 25.82659 26.02887 26.55904 35.32338 35.47740 35.63894 35.64688 35.66958 49.88922 49.97759 215.76688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.421818 -0.182744 -0.155923 0.143662 -0.329176 -0.104582 0.014760 -0.211500 -0.213564 -0.309167 -1.109585 0.145937 1.186750 -0.168034 -0.688931 -0.105911 -0.496094 0.207374 0.200923 0.200391 0.201622 0.228650 0.211103 0.353495 0.174563 0.196621 0.187541 -0.00000 4.27611967e-01 6.04131716e+00 8.80776571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0869 15.3555 0.2239 15.3955 -128.7876 -109.6602 -102.7489 -17.9404 7.4450 -0.4809 -15.0554 4.0720 10.9833 -17.9404 7.4450 -0.4809 -5.0692 98.2583 -6.7241 28.8004 131.2091 -4.9437 -13.4206 14.0919 -8.8690 9.3713 -5455.0162 -1556.7606 -523.9515 -184.0019 25.3118 -158.9907 18.8231 14.9478 -7.6533 -1246.0778 -949.5325 -330.7922 -42.5097 37.4299 -30.9344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1233.5687431 5.36E-9 9.038E-6 -12.4060809,4.0074367,8.3986442,-13.3397832,2.7867586,-1.8096595 C01 [X(C9H10Cl1N5O2)] 0.5648176 5.975829 0.8115245 0.000007813 -0.000005268 -0.000004028 0.000001641 0.000019375 0.000014325 0.000015663 -0.000014344 0.000035114 0.000000195 -0.000000619 -0.000000700 -0.000009417 -0.000003438 0.000021812 -0.000002626 -0.000007172 0.000013537 0.000003379 0.000007155 0.000007518 -0.000017379 -0.000015953 -0.000012419 -0.000000706 0.000002279 -0.000005886 0.000004613 -0.000010825 -0.000008569 0.000005327 0.000002817 -0.000001477 -0.000002471 0.000013314 -0.000014368 0.000002950 0.000009300 0.000001861 -0.000009982 0.000001405 -0.000004250 0.000000647 -0.000001769 -0.000004689 0.000008970 -0.000003692 -0.000010372 -0.000014462 0.000001941 0.000012384 -0.000000416 -0.000003282 -0.000008044 0.000000761 0.000001133 -0.000011102 -0.000001917 -0.000003338 -0.000006405 -0.000004174 -0.000007897 -0.000007380 0.000000978 0.000010902 0.000004570 0.000002142 0.000009811 -0.000004621 0.000005862 -0.000010912 -0.000003704 0.000000782 0.000005487 -0.000008785 0.000002811 0.000001857 0.000011309 -0.000000985 0.000001730 -0.000005632 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7822,-.9897,-.7207;-3.134,-2.8527,.0457;-3.7757,-1.2965,-1.3252;-1.3538,1.2329,.6667;-2.6282,1.0655,-1.1315;-2.2583,-.8696,.3256;2.2985,-1.3149,.0968;-3.087,-1.6797,-.3533;-1.1517,2.5004,-.0545;-2.33,2.5005,-1.0362;-.4124,.7853,1.6953;-2.1313,.4087,-.0724;.9304,.3814,1.1247;1.9893,1.2876,1.0264;1.1431,-.9118,.6459;3.1933,.8867,.4598;3.2701,-.4293,.0142;-.1897,2.4823,-.5777;-1.1688,3.342,.637;-3.1945,3.0363,-.6335;-2.0712,2.9114,-2.0104;-.8686,-.0455,2.2308;-.2899,1.6127,2.3964;-3.4028,.6778,-1.6511;1.8785,2.3017,1.3952;.3556,-1.6553,.7031;4.034,1.5613,.3698; Gaussian 16 GINC-CIBELES2-326 VALENTIN Optimization Imidacloprid/ CONF2 octanol EM64L-G16RevC.01 75 C1[X(C9H10ClN5O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7822,-.9897,-.7207;-3.134,-2.8527,.0457;-3.7757,-1.2965,-1.3252;-1.3538,1.2329,.6667;-2.6282,1.0655,-1.1315;-2.2583,-.8696,.3256;2.2985,-1.3149,.0968;-3.087,-1.6797,-.3533;-1.1517,2.5004,-.0545;-2.33,2.5005,-1.0362;-.4124,.7853,1.6953;-2.1313,.4087,-.0724;.9304,.3814,1.1247;1.9893,1.2876,1.0264;1.1431,-.9118,.6459;3.1933,.8867,.4598;3.2701,-.4293,.0142;-.1897,2.4823,-.5777;-1.1688,3.342,.637;-3.1945,3.0363,-.6335;-2.0712,2.9114,-2.0104;-.8686,-.0455,2.2308;-.2899,1.6127,2.3964;-3.4028,.6778,-1.6511;1.8785,2.3017,1.3952;.3556,-1.6553,.7031;4.034,1.5613,.3698; Optimization Imidacloprid/ CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 8 8 9 11 12 10 12 24 8 12 15 17 10 18 19 20 21 13 22 23 14 15 16 25 26 17 27 1.7722 1.2399 1.2513 1.4722 1.4645 1.3529 1.4687 1.3416 1.0101 1.3431 1.3448 1.3412 1.3172 1.5337 1.0952 1.0894 1.0939 1.0885 1.5139 1.0886 1.0914 1.3972 1.3953 1.3898 1.0848 1.0846 1.3916 1.0816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 9 11 10 10 12 8 15 2 2 3 4 4 4 10 10 18 5 5 5 9 9 20 4 4 4 13 13 22 4 4 5 11 11 14 13 13 16 7 7 13 14 14 17 1 1 7 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 12 24 24 12 17 3 6 6 10 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 15 15 16 25 25 13 26 26 17 27 27 7 16 16 121.2648 109.62 124.5414 110.6038 124.3374 120.1443 118.8122 117.3239 121.2515 115.5514 123.1971 102.0165 109.8998 110.6138 111.6521 113.2178 109.253 101.3877 109.9987 111.0402 111.808 112.9703 109.4206 112.7674 108.0221 106.9576 110.6983 110.1716 108.0376 110.2357 118.1405 131.6083 121.714 120.7858 117.4827 119.8788 120.3355 119.7849 123.3919 116.1722 120.4359 116.8176 121.8276 121.3547 116.2843 118.6127 125.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 24 24 24 10 10 24 24 12 12 8 8 17 17 15 15 4 4 4 18 18 18 19 19 19 4 4 22 22 23 23 11 11 15 15 11 11 14 14 13 13 25 25 14 14 27 27 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 8 8 12 12 15 15 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 10 18 19 10 18 19 13 22 23 13 22 23 5 6 5 6 9 20 21 9 20 21 4 6 4 6 2 3 4 5 13 26 1 16 5 20 21 5 20 21 5 20 21 14 15 14 15 14 15 16 25 16 25 7 26 7 26 17 27 17 27 1 7 1 7 179.9104 177.8392 59.2685 -61.4505 20.8165 -97.7542 141.5267 -69.3863 167.9549 51.8751 84.1012 -38.5576 -154.6374 -8.7618 169.9734 -164.8653 13.8699 20.5226 -97.9395 140.7879 175.554 57.0919 -64.1807 -8.2853 173.2063 -164.5152 16.9764 178.37 -1.7148 176.2276 -5.3597 -0.017 179.9016 -179.8034 0.454 -23.6432 93.5086 -142.5342 93.6741 -149.1741 -25.2168 -142.5237 -25.3719 98.5854 92.6323 -85.8117 -146.2196 35.3364 -26.7844 154.7716 -178.0925 2.2521 0.4007 -179.2547 178.11 -1.8052 -0.3979 179.6869 -0.0212 -179.8703 179.6361 -0.213 179.8277 -0.4352 -0.3224 179.4147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00217 0.00294 0.00350 0.00427 0.00650 0.01070 0.01271 0.01494 0.01602 0.01925 0.02030 0.02437 0.02692 0.02961 0.03476 0.03595 0.04372 0.04383 0.04444 0.04798 0.05031 0.05352 0.06294 0.06955 0.07272 0.07879 0.08179 0.08907 0.09536 0.10366 0.11145 0.11957 0.13211 0.13357 0.14945 0.17529 0.19076 0.19308 0.20341 0.20710 0.21122 0.22397 0.22767 0.24628 0.24865 0.25595 0.25898 0.26644 0.28894 0.29058 0.29531 0.32189 0.32987 0.33235 0.33673 0.34206 0.34572 0.35215 0.35538 0.35675 0.36161 0.36384 0.38162 0.41370 0.42235 0.43018 0.43292 0.46775 0.46838 0.50221 0.50861 0.54048 0.55145 0.69217 0.92926 Angle between quadratic step and forces= 76.20 degrees. 1 2 0.00020245 0.00000007 0.00000008 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.34898 2.34311 2.36461 2.78198 2.76741 2.55652 2.77546 2.53526 1.90887 2.53816 2.54135 2.53452 2.48924 2.89824 2.06972 2.05876 2.06718 2.05699 2.86083 2.05724 2.06237 2.64026 2.63675 2.62631 2.04991 2.04950 2.62968 2.04401 2.11647 1.91323 2.17366 1.93040 2.17010 2.09691 2.07366 2.04769 2.11624 2.01675 2.15019 1.78052 1.91811 1.93057 1.94870 1.97602 1.90682 1.76955 1.91984 1.93802 1.95142 1.97170 1.90975 1.96816 1.88534 1.86676 1.93205 1.92286 1.88561 1.92398 2.06194 2.29700 2.12431 2.10811 2.05046 2.09228 2.10025 2.09064 2.15359 2.02759 2.10200 2.03885 2.12629 2.11804 2.02954 2.07018 2.18345 3.14003 3.10388 1.03443 -1.07251 0.36332 -1.70613 2.47011 -1.21102 2.93137 0.90539 1.46784 -0.67296 -2.69893 -0.15292 2.96660 -2.87744 0.24208 0.35819 -1.70937 2.45721 3.06400 0.99644 -1.12016 -0.14461 3.02302 -2.87133 0.29629 3.11314 -0.02993 3.07575 -0.09354 -0.00030 3.13987 -3.13816 0.00792 -0.41265 1.63203 -2.48769 1.63492 -2.60358 -0.44012 -2.48751 -0.44282 1.72064 1.61674 -1.49770 -2.55201 0.61674 -0.46748 2.70127 -3.10830 0.03931 0.00699 -3.12858 3.10861 -0.03151 -0.00694 3.13613 -0.00037 -3.13933 3.13524 -0.00372 3.13858 -0.00760 -0.00563 3.13138 0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00005 0.00001 -0.00000 0.00003 -0.00004 -0.00009 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 0.00008 0.00021 0.00018 -0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00004 -0.00010 -0.00010 -0.00011 0.00004 0.00004 0.00004 0.00007 0.00001 0.00004 -0.00010 -0.00015 -0.00013 -0.00017 -0.00001 -0.00002 0.00014 -0.00019 -0.00017 -0.00016 0.00098 0.00099 0.00101 0.00023 0.00005 -0.00089 -0.00107 0.00040 0.00043 0.00024 0.00043 -0.00001 0.00008 0.00005 -0.00000 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00007 0.00005 0.00011 0.00009 0.00010 0.00007 -0.00005 -0.00003 -0.00003 -0.00000 0.00004 -0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00002 -0.00006 -0.00000 -0.00008 -0.00003 0.00007 -0.00003 -0.00005 0.00001 -0.00000 0.00003 -0.00004 -0.00009 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 0.00008 0.00021 0.00018 -0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00004 -0.00010 -0.00010 -0.00011 0.00004 0.00004 0.00004 0.00007 0.00001 0.00004 -0.00010 -0.00015 -0.00013 -0.00017 -0.00001 -0.00002 0.00014 -0.00019 -0.00017 -0.00016 0.00098 0.00099 0.00101 0.00023 0.00005 -0.00089 -0.00107 0.00040 0.00043 0.00024 0.00043 -0.00001 0.00008 0.00005 -0.00000 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00007 0.00005 0.00011 0.00009 0.00010 0.00007 -0.00005 -0.00003 -0.00003 -0.00000 0.00004 -0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00002 -0.00006 -0.00000 -0.00008 -0.00003 3.34904 2.34308 2.36456 2.78199 2.76741 2.55656 2.77543 2.53517 1.90886 2.53817 2.54138 2.53451 2.48922 2.89824 2.06972 2.05876 2.06718 2.05699 2.86083 2.05724 2.06237 2.64025 2.63677 2.62633 2.04991 2.04950 2.62966 2.04401 2.11644 1.91321 2.17365 1.93048 2.17031 2.09710 2.07366 2.04770 2.11626 2.01673 2.15019 1.78053 1.91811 1.93058 1.94870 1.97602 1.90682 1.76954 1.91983 1.93803 1.95141 1.97173 1.90973 1.96818 1.88535 1.86675 1.93208 1.92283 1.88560 1.92396 2.06192 2.29703 2.12428 2.10814 2.05046 2.09229 2.10025 2.09063 2.15358 2.02759 2.10201 2.03883 2.12628 2.11807 2.02954 2.07017 2.18346 3.14007 3.10378 1.03433 -1.07262 0.36336 -1.70609 2.47014 -1.21095 2.93138 0.90543 1.46774 -0.67311 -2.69906 -0.15309 2.96658 -2.87746 0.24221 0.35800 -1.70954 2.45706 3.06497 0.99743 -1.11916 -0.14438 3.02307 -2.87222 0.29523 3.11354 -0.02950 3.07599 -0.09311 -0.00030 3.13995 -3.13812 0.00792 -0.41256 1.63210 -2.48763 1.63501 -2.60350 -0.44005 -2.48742 -0.44276 1.72070 1.61681 -1.49765 -2.55190 0.61683 -0.46738 2.70135 -3.10835 0.03928 0.00696 -3.12859 3.10865 -0.03155 -0.00692 3.13606 -0.00035 -3.13928 3.13524 -0.00370 3.13853 -0.00760 -0.00571 3.13135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001325 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.367572e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 8 8 9 11 12 10 12 24 8 12 15 17 10 18 19 20 21 13 22 23 14 15 16 25 26 17 27 1.7722 1.2399 1.2513 1.4722 1.4645 1.3529 1.4687 1.3416 1.0101 1.3431 1.3448 1.3412 1.3172 1.5337 1.0952 1.0894 1.0939 1.0885 1.5139 1.0886 1.0914 1.3972 1.3953 1.3898 1.0848 1.0846 1.3916 1.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 9 11 10 10 12 8 15 2 2 3 4 4 4 10 10 18 5 5 5 9 9 20 4 4 4 13 13 22 4 4 5 11 11 14 13 13 16 7 7 13 14 14 17 1 1 7 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 12 24 24 12 17 3 6 6 10 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 15 15 16 25 25 13 26 26 17 27 27 7 16 16 121.2648 109.62 124.5414 110.6038 124.3374 120.1443 118.8122 117.3239 121.2515 115.5514 123.1971 102.0165 109.8998 110.6138 111.6521 113.2178 109.253 101.3877 109.9987 111.0402 111.808 112.9703 109.4206 112.7674 108.0221 106.9576 110.6983 110.1716 108.0376 110.2357 118.1405 131.6083 121.714 120.7858 117.4827 119.8788 120.3355 119.7849 123.3919 116.1722 120.4359 116.8176 121.8276 121.3547 116.2843 118.6127 125.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 24 24 24 10 10 24 24 12 12 8 8 17 17 15 15 4 4 4 18 18 18 19 19 19 4 4 22 22 23 23 11 11 15 15 11 11 14 14 13 13 25 25 14 14 27 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 8 8 12 12 15 15 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 10 18 19 10 18 19 13 22 23 13 22 23 5 6 5 6 9 20 21 9 20 21 4 6 4 6 2 3 4 5 13 26 1 16 5 20 21 5 20 21 5 20 21 14 15 14 15 14 15 16 25 16 25 7 26 7 26 17 27 17 27 1 7 1 179.9104 177.8392 59.2685 -61.4505 20.8165 -97.7542 141.5267 -69.3863 167.9549 51.8751 84.1012 -38.5576 -154.6374 -8.7618 169.9734 -164.8653 13.8699 20.5226 -97.9395 140.7879 175.554 57.0919 -64.1807 -8.2853 173.2063 -164.5152 16.9764 178.37 -1.7148 176.2276 -5.3597 -0.017 179.9016 -179.8034 0.454 -23.6432 93.5086 -142.5342 93.6741 -149.1741 -25.2168 -142.5237 -25.3719 98.5854 92.6323 -85.8117 -146.2196 35.3364 -26.7844 154.7716 -178.0925 2.2521 0.4007 -179.2547 178.11 -1.8052 -0.3979 179.6869 -0.0212 -179.8703 179.6361 -0.213 179.8277 -0.4352 -0.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 442 A 442 709 459 66 66 1293.0849600758 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0263660826 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.168535 0.000000 8.584738 2.170941 0.000000 6.671987 4.499677 4.028848 0.000000 7.701134 4.122399 2.633170 2.210351 0.000000 7.118865 2.185873 2.282577 2.314068 2.450425 0.000000 2.635022 5.646126 6.238403 4.489427 5.607785 4.584160 0.000000 7.907951 1.239920 1.251299 3.539458 2.890025 1.343135 5.416502 0.000000 6.916378 5.709180 4.787126 1.472161 2.323533 3.567258 5.146164 4.615997 0.000000 7.928728 5.520289 4.073198 2.336570 1.468713 3.635508 6.104389 4.302701 1.533680 0.000000 5.997669 4.833559 4.976901 1.464451 3.602662 2.832305 3.783502 4.174509 2.559235 3.752360 0.000000 7.083335 3.414108 2.679797 1.352853 1.341601 1.344826 4.756338 2.313788 2.309754 2.311668 2.494293 0.000000 4.485764 5.304991 5.564636 2.480403 4.268772 3.517278 2.409487 4.751014 3.196222 4.448652 1.513886 3.287604 0.000000 4.004899 6.659695 6.741108 3.362761 5.101642 4.815192 2.780816 6.039591 3.536198 4.937736 2.543170 4.354220 1.397167 0.000000 3.888067 4.735048 5.312984 3.291603 4.614299 3.416686 1.341208 4.413796 4.171290 5.151274 2.530032 3.603029 1.395310 2.387104 0.000000 2.727482 7.361340 7.517957 4.564920 6.037724 5.729077 2.404111 6.832973 4.663423 5.945501 3.812863 5.372492 2.412097 1.389784 2.733630 0.000000 1.772202 6.847307 7.224167 4.956679 6.191667 5.554587 1.317249 6.489253 5.304716 6.406848 4.226366 5.466729 2.713783 2.369175 2.270658 1.391567 0.000000 6.065941 6.125331 5.262849 2.112926 2.874049 4.041034 4.589657 5.076088 1.095248 2.188905 2.845349 2.885305 2.926926 2.957761 3.846257 3.881641 4.560489 0.000000 7.484789 6.525838 5.671245 2.117423 3.231138 4.361377 5.831028 5.466093 1.089449 2.203742 2.868603 3.167691 3.661955 3.787534 4.841503 5.008772 5.857866 1.781395 0.000000 8.935557 5.928361 4.426054 2.886313 2.110135 4.129425 7.045476 4.725543 2.189822 1.093903 4.269681 2.889502 5.211006 5.716996 6.003247 6.827851 7.363441 3.055899 2.410633 0.000000 7.990672 6.211426 4.591442 3.240153 2.118944 4.448308 6.433933 4.985545 2.200008 1.088512 4.583006 3.165854 5.023881 5.324064 5.657224 6.157565 6.617241 2.403439 2.829985 1.781381 0.000000 6.444737 4.217410 4.760398 2.077559 3.954180 2.497968 4.024341 3.777462 3.432790 4.392163 1.088647 2.665634 2.154536 3.375676 2.703547 4.528201 4.710543 3.839071 3.755761 4.807433 5.308205 0.000000 6.497331 5.792586 5.870679 2.065910 4.267687 3.784728 4.534152 5.120969 2.745441 4.090606 1.091360 3.306893 2.149973 2.679027 3.389808 4.050961 4.745341 3.100273 2.618864 4.432094 4.927420 1.764084 0.000000 8.404883 3.926347 2.035517 3.143085 1.010133 2.758965 6.287379 2.709600 3.307342 2.202538 4.489193 2.044839 5.154643 6.051082 5.335620 6.928830 6.966111 3.838292 4.162305 2.577094 2.625106 4.691978 5.191023 0.000000 4.872597 7.315348 7.233141 3.481481 5.312535 5.321103 3.865535 6.600389 3.365017 4.864453 2.763656 4.670805 2.158640 1.084764 3.380700 2.146156 3.361908 2.864036 3.308030 5.512746 5.250708 3.708686 2.485789 6.309511 0.000000 4.697421 3.747378 4.616279 3.356328 4.435254 2.755367 2.063554 3.601065 4.485009 5.244797 2.744234 3.323604 2.157851 3.381453 1.084550 3.817572 3.236042 4.365497 5.225071 6.033268 5.840080 2.534498 3.736783 5.011128 4.296091 0.000000 2.873459 8.424280 8.487121 5.405900 6.847205 6.745647 3.370385 7.857169 5.287070 6.584734 4.704209 6.287709 3.405057 2.164944 3.814445 1.081645 2.161668 4.425543 5.505538 7.445287 6.690318 5.484592 4.775553 7.756982 2.499160 4.897823 0.000000 C9H10ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7698,-.9507,-.8907;-3.0301,-2.8997,.5544;-3.7953,-1.5285,-.9447;-1.3428,1.2715,.597;-2.7111,.8666,-1.091;-2.2007,-.8772,.5531;2.3472,-1.2379,.1053;-3.0414,-1.78,.0218;-1.2205,2.4512,-.275;-2.4518,2.3096,-1.1783;-.3316,.9685,1.6121;-2.1355,.349,.0047;.9885,.5332,1.0123;2.012,1.4468,.7481;1.213,-.8014,.6726;3.1937,1.0116,.1602;3.2852,-.345,-.1359;-.2895,2.3955,-.8492;-1.2241,3.3667,.3156;-3.3081,2.8679,-.7886;-2.2611,2.6109,-2.2068;-.7313,.1947,2.2653;-.1949,1.8742,2.2055;-3.5018,.4031,-1.5157;1.8915,2.4939,1.0045;.453,-1.5517,.8613;4.007,1.691,-.0563; 0.6964754 0.2227309 0.1899565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 442 RedAO= T EigKep= 2.96D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1233.56874308720 -1233.56874309 1 1.229460098267e+03 -5.483735895440e+03 1.727648253118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295453 LenY= 4246084313 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8355 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.95D-14 1.19D-09 XBig12= 2.14D+02 6.91D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.95D-14 1.19D-09 XBig12= 5.88D+01 1.83D+00. 81 vectors produced by pass 2 Test12= 2.95D-14 1.19D-09 XBig12= 7.30D-01 8.80D-02. 81 vectors produced by pass 3 Test12= 2.95D-14 1.19D-09 XBig12= 6.60D-03 7.16D-03. 81 vectors produced by pass 4 Test12= 2.95D-14 1.19D-09 XBig12= 1.88D-05 3.93D-04. 77 vectors produced by pass 5 Test12= 2.95D-14 1.19D-09 XBig12= 3.67D-08 1.32D-05. 34 vectors produced by pass 6 Test12= 2.95D-14 1.19D-09 XBig12= 5.38D-11 5.46D-07. 3 vectors produced by pass 7 Test12= 2.95D-14 1.19D-09 XBig12= 7.89D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 519 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.589 17.442 255.532 -6.440 -1.143 169.209 264.993 18.128 294.007 -5.912 -1.644 203.592 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32009.200S 2023-05-20T00:18:57.000 -101.55989 -19.15137 -19.14750 -14.57143 -14.36796 -14.36018 -14.35031 -14.33414 -10.31377 -10.27723 -10.22389 -10.22286 -10.22280 -10.22180 -10.20538 -10.20230 -10.20059 -9.47463 -7.23899 -7.22971 -7.22911 -1.23713 -1.05383 -1.04279 -0.98099 -0.95274 -0.92715 -0.86417 -0.83188 -0.78964 -0.78005 -0.72562 -0.68794 -0.65998 -0.64974 -0.63223 -0.59455 -0.56849 -0.54973 -0.53479 -0.52426 -0.51992 -0.51567 -0.49729 -0.49277 -0.47822 -0.45201 -0.44783 -0.43256 -0.42143 -0.41820 -0.40938 -0.40102 -0.38762 -0.38297 -0.35448 -0.34698 -0.32725 -0.32577 -0.31872 -0.30732 -0.29098 -0.28343 -0.27979 -0.26921 -0.25631 -0.07825 -0.05015 -0.03833 0.00043 0.00653 0.01191 0.02004 0.02113 0.02689 0.03619 0.03961 0.04520 0.04605 0.05377 0.06034 0.06711 0.07240 0.07346 0.07918 0.08514 0.09072 0.09540 0.09829 0.10267 0.10722 0.11438 0.11802 0.11962 0.12062 0.12856 0.13197 0.13595 0.13994 0.14461 0.14754 0.14985 0.15290 0.15923 0.16276 0.16608 0.16856 0.17543 0.17855 0.18063 0.18213 0.18773 0.19659 0.19851 0.20101 0.20647 0.21023 0.21476 0.21772 0.22121 0.22250 0.22994 0.23113 0.23324 0.24098 0.24171 0.24492 0.24779 0.25353 0.25742 0.25936 0.26251 0.26829 0.27378 0.27765 0.28238 0.28373 0.28716 0.29547 0.30265 0.30438 0.30701 0.31137 0.31391 0.31789 0.32099 0.32323 0.32740 0.33350 0.33685 0.34452 0.35060 0.35784 0.36150 0.36519 0.37781 0.38346 0.38661 0.39739 0.40728 0.42162 0.43204 0.43948 0.45138 0.46369 0.46749 0.47723 0.48167 0.49236 0.49777 0.51309 0.52280 0.53255 0.54465 0.56521 0.57622 0.58189 0.58669 0.58878 0.60025 0.61266 0.62932 0.63311 0.63860 0.65042 0.65362 0.67135 0.67758 0.68104 0.68796 0.69047 0.70277 0.70533 0.71657 0.72260 0.72398 0.73337 0.73961 0.75558 0.76035 0.76710 0.78239 0.80038 0.80400 0.83216 0.83965 0.84185 0.85193 0.85816 0.86382 0.87233 0.87565 0.87915 0.88626 0.89388 0.90456 0.91061 0.92041 0.92837 0.93250 0.94333 0.95271 0.95477 0.96550 0.97011 0.97998 0.98932 1.00992 1.01927 1.02896 1.03580 1.06052 1.07242 1.07965 1.08504 1.10078 1.11794 1.12837 1.12953 1.14439 1.15533 1.16162 1.18523 1.19451 1.19822 1.21811 1.23538 1.24644 1.25299 1.27970 1.28274 1.29916 1.31257 1.35753 1.37462 1.42802 1.43535 1.46721 1.47292 1.48839 1.50566 1.51136 1.52811 1.53347 1.54258 1.55987 1.57080 1.57989 1.59031 1.60008 1.60621 1.62201 1.62899 1.64235 1.65517 1.66556 1.67317 1.67698 1.68975 1.70383 1.71635 1.72046 1.72526 1.74030 1.75271 1.77928 1.78988 1.79636 1.81104 1.82548 1.82625 1.84220 1.87065 1.87681 1.89670 1.90685 1.93411 1.93944 1.95574 1.96602 1.98041 2.00062 2.05832 2.07160 2.09225 2.09802 2.11121 2.11754 2.13071 2.14311 2.16094 2.16873 2.19888 2.21903 2.23708 2.25160 2.26772 2.29271 2.29936 2.31287 2.33613 2.36061 2.38527 2.39458 2.40677 2.42668 2.43069 2.45899 2.47614 2.48388 2.50658 2.53581 2.54696 2.55274 2.56905 2.58622 2.60150 2.62460 2.63949 2.67167 2.68256 2.69003 2.71584 2.72083 2.73571 2.73989 2.75178 2.77345 2.77774 2.79305 2.80137 2.81191 2.82062 2.84152 2.85177 2.85807 2.86471 2.88089 2.89126 2.90151 2.90783 2.93196 2.94186 2.96097 2.96601 2.97470 2.98685 3.01223 3.05342 3.06777 3.07706 3.11114 3.12838 3.15035 3.21499 3.27205 3.28748 3.33212 3.34438 3.39038 3.46763 3.47669 3.50295 3.50503 3.55453 3.57178 3.60919 3.63472 3.65054 3.71183 3.72356 3.77754 3.78292 3.79853 3.85026 3.87998 3.93626 3.94451 3.96982 4.00093 4.03358 4.05908 4.09903 4.23268 4.29745 4.39829 4.42667 4.47035 4.50157 4.73126 4.87131 4.93361 4.98878 5.03151 5.04437 5.14009 5.18061 5.20966 5.22706 5.86607 6.20272 9.77508 23.64044 23.83274 23.84519 23.86794 23.89304 23.90678 23.98431 24.06407 24.12549 25.82659 26.02887 26.55904 35.32338 35.47740 35.63894 35.64688 35.66958 49.88922 49.97759 215.76688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.421818 -0.182744 -0.155923 0.143662 -0.329177 -0.104582 0.014760 -0.211500 -0.213564 -0.309167 -1.109585 0.145937 1.186750 -0.168034 -0.688931 -0.105911 -0.496094 0.207374 0.200923 0.200391 0.201622 0.228650 0.211103 0.353495 0.174563 0.196621 0.187541 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N N N C C C C C C C C C 0.421818 -0.182744 -0.155923 0.143662 0.024318 -0.104582 0.014760 -0.211500 0.194734 0.092847 -0.669832 0.145937 1.186750 0.006529 -0.492310 0.081631 -0.496094 0.00000 4.27612269e-01 6.04131882e+00 8.80783916e-02 2.48589175e+02 1.74415848e+01 2.55532219e+02 -6.43979035e+00 -1.14348169e+00 1.69209103e+02 -7.6478 0.0004 0.0021 0.0029 9.6391 14.1549 22.9150 35.5484 48.0899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3856 35.4394 47.9879 59.2148 107.0474 129.4764 151.8504 168.2980 222.4940 241.1931 271.3613 309.5937 334.0715 395.9093 413.5650 422.4063 452.3535 478.9280 528.9580 558.3024 643.5058 652.3162 682.0764 724.4130 753.4627 760.1657 770.7073 787.4110 831.7421 864.0073 867.1634 917.5309 943.0569 967.4213 977.6097 1000.9394 1008.0810 1042.6395 1052.9887 1106.6218 1125.0091 1146.1479 1166.0374 1200.0841 1226.5671 1232.4801 1243.6039 1273.3818 1290.2457 1307.0394 1319.7997 1321.7654 1342.8615 1387.9292 1400.0121 1415.9649 1435.3906 1475.9172 1487.7281 1499.9697 1515.1400 1559.9084 1588.5454 1605.1639 1620.3497 3033.0413 3047.9280 3078.5361 3117.3841 3130.4709 3136.8837 3180.2244 3181.1205 3214.4965 3608.9236 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10 0.145404e+01 0.162575 0.374343 11 0.136978e+01 0.136650 0.314648 12 0.128945e+01 0.110403 0.254212 13 0.124916e+01 0.096619 0.222473 14 0.117371e+01 0.069561 0.160171 15 0.115729e+01 0.063443 0.146083 16 0.114974e+01 0.060599 0.139535 17 0.112703e+01 0.051936 0.119586 18 0.111006e+01 0.045346 0.104413 19 0.108446e+01 0.035213 0.081080 20 0.107250e+01 0.030396 0.069990 0.100000e+01 0.000000 0.000000 0.160102e+09 8.204398 18.891324 0.505589e+07 6.703798 15.436065 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0869 15.3555 0.2239 15.3955 -128.7876 -109.6602 -102.7489 -17.9404 7.4450 -0.4809 -15.0554 4.0720 10.9833 -17.9404 7.4450 -0.4809 -5.0691 98.2583 -6.7241 28.8004 131.2091 -4.9437 -13.4206 14.0919 -8.8690 9.3713 -5455.0162 -1556.7606 -523.9515 -184.0019 25.3118 -158.9907 18.8231 14.9478 -7.6533 -1246.0778 -949.5325 -330.7922 -42.5097 37.4299 -30.9344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1233.5687431 2.024E-9 9.032E-6 0.2018929 0.2164776 -1233.3522655 -1233.3513213 -1233.4113879 -12.4060819,4.0074363,8.3986456,-13.3397789,2.7867582,-1.8096581 C01 [X(C9H10Cl1N5O2)] 0.5648179 5.9758305 0.8115255 -1.0283281 0.2788905 0.3820338 0.3600298 -0.2113558 -0.1492303 0.4490429 -0.1345839 -0.3043199 -0.5624335 -0.2682374 -0.0724996 -0.4215597 -2.294763 0.3883779 -0.0512863 0.4379832 -0.6089431 -1.0352048 -0.1536042 -0.6720624 0.066481 -0.7712238 0.2633591 -0.8687564 -0.053816 -1.2176904 -1.1279012 -0.1233332 -0.2132759 -0.6371059 -1.1378016 -0.4012736 -0.6748351 -0.2633129 -0.9936116 -0.6483095 -0.0359936 -0.1889711 0.0790372 -1.0637099 0.2653316 -0.5512294 0.4979433 -1.1964782 -1.0502843 -0.9983837 -0.2853078 -1.2158438 -2.5755848 -0.2635584 -0.33194 -0.2829963 -0.5694172 -0.9795311 0.0559535 0.2271645 -0.1776057 -0.6519211 -0.0283911 0.2012866 -0.1145164 -0.3901082 1.7023899 1.2087628 1.0213122 0.9311666 3.4740604 -0.377472 1.3683574 0.2635709 1.6194015 0.1545222 -0.0259244 -0.2197465 0.1364901 0.6567463 0.0187028 -0.1998646 -0.1349677 0.2491264 0.2500457 0.1186581 -0.1865231 -0.0926835 0.6832041 -0.0627763 -0.0890132 0.0199228 0.2657168 0.8555949 -0.2015655 0.1214022 -0.260641 0.2244272 0.0063147 0.3417964 0.1269573 0.6544382 1.1990265 0.38428 0.6246459 1.2843688 2.7284444 0.1454943 0.7632649 -0.5259469 1.4034577 -0.0371265 -0.0314192 -0.0293004 -0.3023878 -0.2565851 0.0609366 -0.0870025 -0.1126648 -0.221863 0.309589 0.0136065 -0.1425046 0.1255322 0.1769224 0.0596075 -0.0957803 0.0858209 0.001192 0.2612181 -0.0693682 -0.1289076 0.2634371 0.4176289 0.0274976 0.0006723 0.1591859 0.0705122 -0.4283508 0.1901285 0.1656224 0.4241268 -0.2392557 -0.1891838 0.2666586 -0.1119479 -0.2061667 1.6915237 -0.3076599 -0.6659153 -0.5259361 0.5950351 0.3297468 -0.7669014 0.2754014 0.4364171 -0.1213093 -0.0444476 0.0737758 -0.0215949 -0.0303789 -0.0360036 0.13849 0.0724108 0.0432618 0.091452 -0.0173887 0.0159304 -0.0397857 -0.0642204 -0.0679908 -0.0151097 -0.1130837 0.0058432 -0.0951949 0.0769605 0.0511349 0.0684107 -0.10479 0.0269931 0.0731123 -0.0824386 0.0676941 0.0848185 -0.0286187 0.0528847 0.0038623 -0.0006163 0.0480032 0.013018 0.1008254 -0.0521026 -0.0218339 0.0197029 0.0355238 0.023364 0.0283519 0.0971743 -0.0035705 0.0379316 0.0737153 -0.0292683 -0.000506 -0.0504199 0.0235231 -0.0268413 -0.1413057 -0.0346729 -0.0751023 0.0108074 0.3894002 0.0442093 -0.0195211 0.0337095 0.3083274 0.0499957 0.0645095 0.0171876 0.4531676 0.1106922 0.0397748 0.0356852 0.0248437 -0.0174473 -0.0646668 0.0203857 -0.0696824 0.119498 0.0357073 -0.0565603 0.0413949 -0.0911988 0.0586953 -0.0017993 0.0280146 -0.0139177 0.1171145 0.029096 -0.0679166 0.0264446 -0.0620402 0.0946514 -0.0038837 0.041353 -0.0061636 0.1693371 249.9065331|17.6868451|253.5585121|0.3849029|9.8381079|169.8654518 0.000007812 -0.000005280 -0.000004032 0.000001633 0.000019358 0.000014319 0.000015650 -0.000014350 0.000035092 0.000000198 -0.000000619 -0.000000719 -0.000009422 -0.000003433 0.000021789 -0.000002637 -0.000007177 0.000013534 0.000003437 0.000007126 0.000007487 -0.000017344 -0.000015917 -0.000012389 -0.000000704 0.000002265 -0.000005875 0.000004613 -0.000010811 -0.000008568 0.000005308 0.000002825 -0.000001484 -0.000002454 0.000013301 -0.000014325 0.000002980 0.000009339 0.000001864 -0.000009980 0.000001380 -0.000004254 0.000000579 -0.000001734 -0.000004657 0.000008955 -0.000003682 -0.000010360 -0.000014451 0.000001959 0.000012387 -0.000000417 -0.000003280 -0.000008045 0.000000761 0.000001132 -0.000011105 -0.000001917 -0.000003339 -0.000006405 -0.000004174 -0.000007897 -0.000007382 0.000000979 0.000010903 0.000004571 0.000002143 0.000009807 -0.000004623 0.000005854 -0.000010914 -0.000003707 0.000000784 0.000005473 -0.000008790 0.000002803 0.000001841 0.000011306 -0.000000988 0.000001725 -0.000005632 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7822,-.9897,-.7207;-3.134,-2.8527,.0457;-3.7757,-1.2965,-1.3252;-1.3538,1.2329,.6667;-2.6282,1.0655,-1.1315;-2.2583,-.8696,.3256;2.2985,-1.3149,.0968;-3.087,-1.6797,-.3533;-1.1517,2.5004,-.0545;-2.33,2.5005,-1.0362;-.4124,.7853,1.6953;-2.1313,.4087,-.0724;.9304,.3814,1.1247;1.9893,1.2876,1.0264;1.1431,-.9118,.6459;3.1933,.8867,.4598;3.2701,-.4293,.0142;-.1897,2.4823,-.5777;-1.1688,3.342,.637;-3.1945,3.0363,-.6335;-2.0712,2.9114,-2.0104;-.8686,-.0455,2.2308;-.2899,1.6127,2.3964;-3.4028,.6778,-1.6511;1.8785,2.3017,1.3952;.3556,-1.6553,.7031;4.034,1.5613,.3698; Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H10ClN5O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7822,-.9897,-.7207;-3.134,-2.8527,.0457;-3.7757,-1.2965,-1.3252;-1.3538,1.2329,.6667;-2.6282,1.0655,-1.1315;-2.2583,-.8696,.3256;2.2985,-1.3149,.0968;-3.087,-1.6797,-.3533;-1.1517,2.5004,-.0545;-2.33,2.5005,-1.0362;-.4124,.7853,1.6953;-2.1313,.4087,-.0724;.9304,.3814,1.1247;1.9893,1.2876,1.0264;1.1431,-.9118,.6459;3.1933,.8867,.4598;3.2701,-.4293,.0142;-.1897,2.4823,-.5777;-1.1688,3.342,.637;-3.1945,3.0363,-.6335;-2.0712,2.9114,-2.0104;-.8686,-.0455,2.2308;-.2899,1.6127,2.3964;-3.4028,.6778,-1.6511;1.8785,2.3017,1.3952;.3556,-1.6553,.7031;4.034,1.5613,.3698; oldchk=/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Imidacloprid/ CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 442 A 442 709 459 66 66 1293.0849600758 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0263660826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.168535 0.000000 8.584738 2.170941 0.000000 6.671987 4.499677 4.028848 0.000000 7.701134 4.122399 2.633170 2.210351 0.000000 7.118865 2.185873 2.282577 2.314068 2.450425 0.000000 2.635022 5.646126 6.238403 4.489427 5.607785 4.584160 0.000000 7.907951 1.239920 1.251299 3.539458 2.890025 1.343135 5.416502 0.000000 6.916378 5.709180 4.787126 1.472161 2.323533 3.567258 5.146164 4.615997 0.000000 7.928728 5.520289 4.073198 2.336570 1.468713 3.635508 6.104389 4.302701 1.533680 0.000000 5.997669 4.833559 4.976901 1.464451 3.602662 2.832305 3.783502 4.174509 2.559235 3.752360 0.000000 7.083335 3.414108 2.679797 1.352853 1.341601 1.344826 4.756338 2.313788 2.309754 2.311668 2.494293 0.000000 4.485764 5.304991 5.564636 2.480403 4.268772 3.517278 2.409487 4.751014 3.196222 4.448652 1.513886 3.287604 0.000000 4.004899 6.659695 6.741108 3.362761 5.101642 4.815192 2.780816 6.039591 3.536198 4.937736 2.543170 4.354220 1.397167 0.000000 3.888067 4.735048 5.312984 3.291603 4.614299 3.416686 1.341208 4.413796 4.171290 5.151274 2.530032 3.603029 1.395310 2.387104 0.000000 2.727482 7.361340 7.517957 4.564920 6.037724 5.729077 2.404111 6.832973 4.663423 5.945501 3.812863 5.372492 2.412097 1.389784 2.733630 0.000000 1.772202 6.847307 7.224167 4.956679 6.191667 5.554587 1.317249 6.489253 5.304716 6.406848 4.226366 5.466729 2.713783 2.369175 2.270658 1.391567 0.000000 6.065941 6.125331 5.262849 2.112926 2.874049 4.041034 4.589657 5.076088 1.095248 2.188905 2.845349 2.885305 2.926926 2.957761 3.846257 3.881641 4.560489 0.000000 7.484789 6.525838 5.671245 2.117423 3.231138 4.361377 5.831028 5.466093 1.089449 2.203742 2.868603 3.167691 3.661955 3.787534 4.841503 5.008772 5.857866 1.781395 0.000000 8.935557 5.928361 4.426054 2.886313 2.110135 4.129425 7.045476 4.725543 2.189822 1.093903 4.269681 2.889502 5.211006 5.716996 6.003247 6.827851 7.363441 3.055899 2.410633 0.000000 7.990672 6.211426 4.591442 3.240153 2.118944 4.448308 6.433933 4.985545 2.200008 1.088512 4.583006 3.165854 5.023881 5.324064 5.657224 6.157565 6.617241 2.403439 2.829985 1.781381 0.000000 6.444737 4.217410 4.760398 2.077559 3.954180 2.497968 4.024341 3.777462 3.432790 4.392163 1.088647 2.665634 2.154536 3.375676 2.703547 4.528201 4.710543 3.839071 3.755761 4.807433 5.308205 0.000000 6.497331 5.792586 5.870679 2.065910 4.267687 3.784728 4.534152 5.120969 2.745441 4.090606 1.091360 3.306893 2.149973 2.679027 3.389808 4.050961 4.745341 3.100273 2.618864 4.432094 4.927420 1.764084 0.000000 8.404883 3.926347 2.035517 3.143085 1.010133 2.758965 6.287379 2.709600 3.307342 2.202538 4.489193 2.044839 5.154643 6.051082 5.335620 6.928830 6.966111 3.838292 4.162305 2.577094 2.625106 4.691978 5.191023 0.000000 4.872597 7.315348 7.233141 3.481481 5.312535 5.321103 3.865535 6.600389 3.365017 4.864453 2.763656 4.670805 2.158640 1.084764 3.380700 2.146156 3.361908 2.864036 3.308030 5.512746 5.250708 3.708686 2.485789 6.309511 0.000000 4.697421 3.747378 4.616279 3.356328 4.435254 2.755367 2.063554 3.601065 4.485009 5.244797 2.744234 3.323604 2.157851 3.381453 1.084550 3.817572 3.236042 4.365497 5.225071 6.033268 5.840080 2.534498 3.736783 5.011128 4.296091 0.000000 2.873459 8.424280 8.487121 5.405900 6.847205 6.745647 3.370385 7.857169 5.287070 6.584734 4.704209 6.287709 3.405057 2.164944 3.814445 1.081645 2.161668 4.425543 5.505538 7.445287 6.690318 5.484592 4.775553 7.756982 2.499160 4.897823 0.000000 C9H10ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7698,-.9507,-.8907;-3.0301,-2.8997,.5544;-3.7953,-1.5285,-.9447;-1.3428,1.2715,.597;-2.7111,.8666,-1.091;-2.2007,-.8772,.5531;2.3472,-1.2379,.1053;-3.0414,-1.78,.0218;-1.2205,2.4512,-.275;-2.4518,2.3096,-1.1783;-.3316,.9685,1.6121;-2.1355,.349,.0047;.9885,.5332,1.0123;2.012,1.4468,.7481;1.213,-.8014,.6726;3.1937,1.0116,.1602;3.2852,-.345,-.1359;-.2895,2.3955,-.8492;-1.2241,3.3667,.3156;-3.3081,2.8679,-.7886;-2.2611,2.6109,-2.2068;-.7313,.1947,2.2653;-.1949,1.8742,2.2055;-3.5018,.4031,-1.5157;1.8915,2.4939,1.0045;.453,-1.5517,.8613;4.007,1.691,-.0563; 0.6964754 0.2227309 0.1899565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 442 RedAO= T EigKep= 2.96D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1233.56874308717 -1233.56874309 1 1.229460095263e+03 -5.483735895111e+03 1.727648255793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295453 LenY= 4246084313 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT432.800S 2023-05-20T00:19:17.000 -101.55989 -19.15137 -19.14750 -14.57143 -14.36796 -14.36018 -14.35031 -14.33414 -10.31377 -10.27723 -10.22389 -10.22286 -10.22280 -10.22180 -10.20538 -10.20230 -10.20059 -9.47463 -7.23899 -7.22970 -7.22911 -1.23713 -1.05383 -1.04279 -0.98099 -0.95274 -0.92715 -0.86417 -0.83188 -0.78964 -0.78005 -0.72562 -0.68794 -0.65998 -0.64974 -0.63223 -0.59455 -0.56849 -0.54973 -0.53479 -0.52426 -0.51992 -0.51567 -0.49729 -0.49277 -0.47822 -0.45201 -0.44783 -0.43256 -0.42143 -0.41820 -0.40938 -0.40102 -0.38762 -0.38297 -0.35448 -0.34698 -0.32725 -0.32577 -0.31872 -0.30732 -0.29098 -0.28343 -0.27979 -0.26921 -0.25631 -0.07825 -0.05015 -0.03833 0.00043 0.00653 0.01191 0.02004 0.02113 0.02689 0.03619 0.03961 0.04520 0.04605 0.05377 0.06034 0.06711 0.07240 0.07346 0.07918 0.08514 0.09072 0.09540 0.09829 0.10267 0.10722 0.11438 0.11802 0.11962 0.12062 0.12856 0.13197 0.13595 0.13994 0.14461 0.14754 0.14985 0.15290 0.15923 0.16276 0.16608 0.16856 0.17543 0.17855 0.18063 0.18213 0.18773 0.19659 0.19851 0.20101 0.20647 0.21023 0.21476 0.21772 0.22121 0.22250 0.22994 0.23113 0.23324 0.24098 0.24171 0.24492 0.24779 0.25353 0.25742 0.25936 0.26251 0.26829 0.27378 0.27765 0.28238 0.28373 0.28716 0.29547 0.30265 0.30438 0.30701 0.31137 0.31391 0.31789 0.32099 0.32323 0.32740 0.33350 0.33685 0.34452 0.35060 0.35784 0.36150 0.36519 0.37781 0.38346 0.38661 0.39739 0.40728 0.42162 0.43204 0.43948 0.45138 0.46369 0.46749 0.47723 0.48167 0.49236 0.49777 0.51309 0.52280 0.53255 0.54465 0.56521 0.57622 0.58189 0.58669 0.58878 0.60025 0.61266 0.62932 0.63311 0.63860 0.65042 0.65362 0.67135 0.67758 0.68104 0.68796 0.69047 0.70277 0.70533 0.71657 0.72260 0.72398 0.73337 0.73961 0.75558 0.76035 0.76710 0.78239 0.80038 0.80400 0.83216 0.83965 0.84185 0.85193 0.85816 0.86382 0.87233 0.87565 0.87915 0.88626 0.89388 0.90456 0.91061 0.92041 0.92837 0.93250 0.94333 0.95271 0.95477 0.96550 0.97011 0.97998 0.98932 1.00992 1.01927 1.02896 1.03580 1.06052 1.07242 1.07965 1.08504 1.10078 1.11794 1.12837 1.12953 1.14439 1.15533 1.16162 1.18523 1.19451 1.19822 1.21811 1.23538 1.24644 1.25299 1.27970 1.28274 1.29916 1.31257 1.35753 1.37462 1.42802 1.43535 1.46721 1.47292 1.48839 1.50566 1.51136 1.52811 1.53347 1.54258 1.55987 1.57080 1.57989 1.59031 1.60008 1.60621 1.62201 1.62899 1.64235 1.65517 1.66556 1.67317 1.67698 1.68975 1.70383 1.71635 1.72046 1.72526 1.74030 1.75271 1.77928 1.78988 1.79636 1.81104 1.82548 1.82625 1.84220 1.87065 1.87681 1.89670 1.90685 1.93411 1.93944 1.95574 1.96602 1.98041 2.00062 2.05832 2.07160 2.09225 2.09802 2.11121 2.11754 2.13071 2.14311 2.16094 2.16873 2.19888 2.21903 2.23708 2.25160 2.26772 2.29271 2.29936 2.31287 2.33613 2.36061 2.38527 2.39458 2.40677 2.42668 2.43069 2.45899 2.47614 2.48388 2.50658 2.53581 2.54696 2.55274 2.56905 2.58622 2.60150 2.62460 2.63949 2.67167 2.68256 2.69003 2.71584 2.72083 2.73571 2.73989 2.75178 2.77345 2.77774 2.79305 2.80137 2.81191 2.82062 2.84152 2.85177 2.85807 2.86471 2.88089 2.89126 2.90151 2.90783 2.93196 2.94186 2.96097 2.96601 2.97470 2.98685 3.01223 3.05342 3.06777 3.07706 3.11114 3.12838 3.15035 3.21499 3.27205 3.28748 3.33212 3.34438 3.39038 3.46763 3.47669 3.50295 3.50503 3.55453 3.57178 3.60919 3.63472 3.65054 3.71183 3.72356 3.77754 3.78292 3.79853 3.85026 3.87998 3.93626 3.94451 3.96982 4.00093 4.03358 4.05908 4.09903 4.23268 4.29745 4.39829 4.42667 4.47035 4.50157 4.73126 4.87131 4.93361 4.98878 5.03151 5.04437 5.14009 5.18061 5.20966 5.22706 5.86607 6.20272 9.77508 23.64044 23.83274 23.84519 23.86794 23.89304 23.90678 23.98431 24.06407 24.12549 25.82659 26.02887 26.55904 35.32338 35.47740 35.63894 35.64688 35.66958 49.88922 49.97759 215.76688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.421818 -0.182744 -0.155923 0.143662 -0.329176 -0.104582 0.014761 -0.211500 -0.213564 -0.309167 -1.109585 0.145937 1.186750 -0.168034 -0.688931 -0.105911 -0.496095 0.207374 0.200923 0.200391 0.201622 0.228650 0.211103 0.353495 0.174563 0.196621 0.187541 -0.00000 1.0869 15.3555 0.2239 15.3955 -128.7876 -109.6602 -102.7489 -17.9404 7.4450 -0.4809 -15.0554 4.0720 10.9833 -17.9404 7.4450 -0.4809 -5.0692 98.2583 -6.7241 28.8004 131.2090 -4.9437 -13.4206 14.0919 -8.8690 9.3713 -5455.0161 -1556.7606 -523.9515 -184.0019 25.3119 -158.9907 18.8231 14.9478 -7.6533 -1246.0777 -949.5325 -330.7922 -42.5097 37.4299 -30.9344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-326 VALENTIN 2023-05-20T00:00:00.000 0 Wavefunction Imidacloprid/ CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1233.5687431 RMSD=4.220e-09 Dipole=0.5648169,5.9758277,0.8115237 Quadrupole=-12.4060798,4.0074373,8.3986425,-13.3397862,2.7867603,-1.8096605 PG=C01 [X(C9H10Cl1N5O2)] 0 4.7822494452 -0.9897029108 -0.7206657201 0 -3.1339877795 -2.8527002516 0.0457482043 0 -3.7756747886 -1.2965478848 -1.3252419006 0 -1.3537620552 1.2329261701 0.6666698067 0 -2.6281989601 1.0655163525 -1.1315063582 0 -2.2582817025 -0.8695585137 0.3256235198 0 2.2984517775 -1.3149317601 0.0968397776 0 -3.0869724684 -1.6796960972 -0.3533175504 0 -1.1517131866 2.5003626802 -0.0544678196 0 -2.3299798379 2.5004746148 -1.0362333508 0 -0.4123998412 0.7853206605 1.6953118489 0 -2.1313472033 0.4087227491 -0.0724249498 0 0.9304128645 0.3813904162 1.1247449435 0 1.9892566183 1.2876192449 1.0263911726 0 1.1430957427 -0.9118163772 0.64591996 0 3.1933067159 0.8867165912 0.4597874261 0 3.2700677695 -0.4293383776 0.0141807256 0 -0.1897131128 2.4822981608 -0.5777236668 0 -1.1687730401 3.3420445516 0.6370381266 0 -3.1944555575 3.036308527 -0.6335070451 0 -2.0711509052 2.9113572154 -2.0104208236 0 -0.868604121 -0.0455258712 2.2307774222 0 -0.2899061456 1.6126865443 2.3964026692 0 -3.4028398429 0.6778205527 -1.6511137571 0 1.8785104402 2.301722872 1.3952297841 0 0.3555586282 -1.6552963274 0.7031179674 0 4.0339772717 1.5613441782 0.3697538657 Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H10ClN5O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7822,-.9897,-.7207;-3.134,-2.8527,.0457;-3.7757,-1.2965,-1.3252;-1.3538,1.2329,.6667;-2.6282,1.0655,-1.1315;-2.2583,-.8696,.3256;2.2985,-1.3149,.0968;-3.087,-1.6797,-.3533;-1.1517,2.5004,-.0545;-2.33,2.5005,-1.0362;-.4124,.7853,1.6953;-2.1313,.4087,-.0724;.9304,.3814,1.1247;1.9893,1.2876,1.0264;1.1431,-.9118,.6459;3.1933,.8867,.4598;3.2701,-.4293,.0142;-.1897,2.4823,-.5777;-1.1688,3.342,.637;-3.1945,3.0363,-.6335;-2.0712,2.9114,-2.0104;-.8686,-.0455,2.2308;-.2899,1.6127,2.3964;-3.4028,.6778,-1.6511;1.8785,2.3017,1.3952;.3556,-1.6553,.7031;4.034,1.5613,.3698; oldchk=/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Imidacloprid/ CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 442 A 442 709 459 66 66 1293.0849600758 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0263660826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.168535 0.000000 8.584738 2.170941 0.000000 6.671987 4.499677 4.028848 0.000000 7.701134 4.122399 2.633170 2.210351 0.000000 7.118865 2.185873 2.282577 2.314068 2.450425 0.000000 2.635022 5.646126 6.238403 4.489427 5.607785 4.584160 0.000000 7.907951 1.239920 1.251299 3.539458 2.890025 1.343135 5.416502 0.000000 6.916378 5.709180 4.787126 1.472161 2.323533 3.567258 5.146164 4.615997 0.000000 7.928728 5.520289 4.073198 2.336570 1.468713 3.635508 6.104389 4.302701 1.533680 0.000000 5.997669 4.833559 4.976901 1.464451 3.602662 2.832305 3.783502 4.174509 2.559235 3.752360 0.000000 7.083335 3.414108 2.679797 1.352853 1.341601 1.344826 4.756338 2.313788 2.309754 2.311668 2.494293 0.000000 4.485764 5.304991 5.564636 2.480403 4.268772 3.517278 2.409487 4.751014 3.196222 4.448652 1.513886 3.287604 0.000000 4.004899 6.659695 6.741108 3.362761 5.101642 4.815192 2.780816 6.039591 3.536198 4.937736 2.543170 4.354220 1.397167 0.000000 3.888067 4.735048 5.312984 3.291603 4.614299 3.416686 1.341208 4.413796 4.171290 5.151274 2.530032 3.603029 1.395310 2.387104 0.000000 2.727482 7.361340 7.517957 4.564920 6.037724 5.729077 2.404111 6.832973 4.663423 5.945501 3.812863 5.372492 2.412097 1.389784 2.733630 0.000000 1.772202 6.847307 7.224167 4.956679 6.191667 5.554587 1.317249 6.489253 5.304716 6.406848 4.226366 5.466729 2.713783 2.369175 2.270658 1.391567 0.000000 6.065941 6.125331 5.262849 2.112926 2.874049 4.041034 4.589657 5.076088 1.095248 2.188905 2.845349 2.885305 2.926926 2.957761 3.846257 3.881641 4.560489 0.000000 7.484789 6.525838 5.671245 2.117423 3.231138 4.361377 5.831028 5.466093 1.089449 2.203742 2.868603 3.167691 3.661955 3.787534 4.841503 5.008772 5.857866 1.781395 0.000000 8.935557 5.928361 4.426054 2.886313 2.110135 4.129425 7.045476 4.725543 2.189822 1.093903 4.269681 2.889502 5.211006 5.716996 6.003247 6.827851 7.363441 3.055899 2.410633 0.000000 7.990672 6.211426 4.591442 3.240153 2.118944 4.448308 6.433933 4.985545 2.200008 1.088512 4.583006 3.165854 5.023881 5.324064 5.657224 6.157565 6.617241 2.403439 2.829985 1.781381 0.000000 6.444737 4.217410 4.760398 2.077559 3.954180 2.497968 4.024341 3.777462 3.432790 4.392163 1.088647 2.665634 2.154536 3.375676 2.703547 4.528201 4.710543 3.839071 3.755761 4.807433 5.308205 0.000000 6.497331 5.792586 5.870679 2.065910 4.267687 3.784728 4.534152 5.120969 2.745441 4.090606 1.091360 3.306893 2.149973 2.679027 3.389808 4.050961 4.745341 3.100273 2.618864 4.432094 4.927420 1.764084 0.000000 8.404883 3.926347 2.035517 3.143085 1.010133 2.758965 6.287379 2.709600 3.307342 2.202538 4.489193 2.044839 5.154643 6.051082 5.335620 6.928830 6.966111 3.838292 4.162305 2.577094 2.625106 4.691978 5.191023 0.000000 4.872597 7.315348 7.233141 3.481481 5.312535 5.321103 3.865535 6.600389 3.365017 4.864453 2.763656 4.670805 2.158640 1.084764 3.380700 2.146156 3.361908 2.864036 3.308030 5.512746 5.250708 3.708686 2.485789 6.309511 0.000000 4.697421 3.747378 4.616279 3.356328 4.435254 2.755367 2.063554 3.601065 4.485009 5.244797 2.744234 3.323604 2.157851 3.381453 1.084550 3.817572 3.236042 4.365497 5.225071 6.033268 5.840080 2.534498 3.736783 5.011128 4.296091 0.000000 2.873459 8.424280 8.487121 5.405900 6.847205 6.745647 3.370385 7.857169 5.287070 6.584734 4.704209 6.287709 3.405057 2.164944 3.814445 1.081645 2.161668 4.425543 5.505538 7.445287 6.690318 5.484592 4.775553 7.756982 2.499160 4.897823 0.000000 C9H10ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7698,-.9507,-.8907;-3.0301,-2.8997,.5544;-3.7953,-1.5285,-.9447;-1.3428,1.2715,.597;-2.7111,.8666,-1.091;-2.2007,-.8772,.5531;2.3472,-1.2379,.1053;-3.0414,-1.78,.0218;-1.2205,2.4512,-.275;-2.4518,2.3096,-1.1783;-.3316,.9685,1.6121;-2.1355,.349,.0047;.9885,.5332,1.0123;2.012,1.4468,.7481;1.213,-.8014,.6726;3.1937,1.0116,.1602;3.2852,-.345,-.1359;-.2895,2.3955,-.8492;-1.2241,3.3667,.3156;-3.3081,2.8679,-.7886;-2.2611,2.6109,-2.2068;-.7313,.1947,2.2653;-.1949,1.8742,2.2055;-3.5018,.4031,-1.5157;1.8915,2.4939,1.0045;.453,-1.5517,.8613;4.007,1.691,-.0563; 0.6964754 0.2227309 0.1899565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 442 RedAO= T EigKep= 2.96D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1233.56874308717 -1233.56874309 1 1.229460095263e+03 -5.483735895111e+03 1.727648255793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295453 LenY= 4246084313 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9164 316.58 0.0025 0.000 62 67 0.15018 63 67 0.61615 64 67 -0.20612 65 67 0.19688 -1233.42481877 2 Singlet-A 4.2445 292.11 0.1077 0.000 66 67 0.69681 3 Singlet-A 4.6699 265.50 0.0138 0.000 63 67 -0.15618 64 67 0.10287 65 67 0.67143 4 Singlet-A 4.8494 255.67 0.1313 0.000 62 68 -0.14238 64 67 0.23529 66 68 0.63467 5 Singlet-A 4.9137 252.32 0.3032 0.000 63 67 0.20593 64 67 0.59816 66 68 -0.23580 66 69 -0.11180 6 Singlet-A 5.0757 244.27 0.0099 0.000 58 67 0.19004 59 67 0.53227 62 67 0.33433 63 67 -0.14190 66 69 0.14545 7 Singlet-A 5.1550 240.51 0.0541 0.000 61 69 -0.21382 62 68 0.24324 63 68 -0.12627 65 68 0.58871 8 Singlet-A 5.1782 239.43 0.0385 0.000 58 67 -0.10140 59 67 -0.26346 62 67 0.21258 62 69 -0.19539 64 67 0.11910 65 69 -0.15715 66 69 0.52722 9 Singlet-A 5.2338 236.89 0.0175 0.000 59 67 -0.22280 62 67 0.50999 62 68 -0.11185 63 67 -0.11395 65 68 0.14463 66 69 -0.33896 10 Singlet-A 5.2943 234.18 0.0024 0.000 62 67 0.14563 62 68 0.57159 63 68 -0.18999 64 68 0.12148 65 68 -0.25378 66 68 0.12917 PT12954S 2023-05-20T00:28:21.000 -101.55989 -19.15137 -19.14750 -14.57143 -14.36796 -14.36018 -14.35031 -14.33414 -10.31377 -10.27723 -10.22389 -10.22286 -10.22280 -10.22180 -10.20538 -10.20230 -10.20059 -9.47463 -7.23899 -7.22970 -7.22911 -1.23713 -1.05383 -1.04279 -0.98099 -0.95274 -0.92715 -0.86417 -0.83188 -0.78964 -0.78005 -0.72562 -0.68794 -0.65998 -0.64974 -0.63223 -0.59455 -0.56849 -0.54973 -0.53479 -0.52426 -0.51992 -0.51567 -0.49729 -0.49277 -0.47822 -0.45201 -0.44783 -0.43256 -0.42143 -0.41820 -0.40938 -0.40102 -0.38762 -0.38297 -0.35448 -0.34698 -0.32725 -0.32577 -0.31872 -0.30732 -0.29098 -0.28343 -0.27979 -0.26921 -0.25631 -0.07825 -0.05015 -0.03833 0.00043 0.00653 0.01191 0.02004 0.02113 0.02689 0.03619 0.03961 0.04520 0.04605 0.05377 0.06034 0.06711 0.07240 0.07346 0.07918 0.08514 0.09072 0.09540 0.09829 0.10267 0.10722 0.11438 0.11802 0.11962 0.12062 0.12856 0.13197 0.13595 0.13994 0.14461 0.14754 0.14985 0.15290 0.15923 0.16276 0.16608 0.16856 0.17543 0.17855 0.18063 0.18213 0.18773 0.19659 0.19851 0.20101 0.20647 0.21023 0.21476 0.21772 0.22121 0.22250 0.22994 0.23113 0.23324 0.24098 0.24171 0.24492 0.24779 0.25353 0.25742 0.25936 0.26251 0.26829 0.27378 0.27765 0.28238 0.28373 0.28716 0.29547 0.30265 0.30438 0.30701 0.31137 0.31391 0.31789 0.32099 0.32323 0.32740 0.33350 0.33685 0.34452 0.35060 0.35784 0.36150 0.36519 0.37781 0.38346 0.38661 0.39739 0.40728 0.42162 0.43204 0.43948 0.45138 0.46369 0.46749 0.47723 0.48167 0.49236 0.49777 0.51309 0.52280 0.53255 0.54465 0.56521 0.57622 0.58189 0.58669 0.58878 0.60025 0.61266 0.62932 0.63311 0.63860 0.65042 0.65362 0.67135 0.67758 0.68104 0.68796 0.69047 0.70277 0.70533 0.71657 0.72260 0.72398 0.73337 0.73961 0.75558 0.76035 0.76710 0.78239 0.80038 0.80400 0.83216 0.83965 0.84185 0.85193 0.85816 0.86382 0.87233 0.87565 0.87915 0.88626 0.89388 0.90456 0.91061 0.92041 0.92837 0.93250 0.94333 0.95271 0.95477 0.96550 0.97011 0.97998 0.98932 1.00992 1.01927 1.02896 1.03580 1.06052 1.07242 1.07965 1.08504 1.10078 1.11794 1.12837 1.12953 1.14439 1.15533 1.16162 1.18523 1.19451 1.19822 1.21811 1.23538 1.24644 1.25299 1.27970 1.28274 1.29916 1.31257 1.35753 1.37462 1.42802 1.43535 1.46721 1.47292 1.48839 1.50566 1.51136 1.52811 1.53347 1.54258 1.55987 1.57080 1.57989 1.59031 1.60008 1.60621 1.62201 1.62899 1.64235 1.65517 1.66556 1.67317 1.67698 1.68975 1.70383 1.71635 1.72046 1.72526 1.74030 1.75271 1.77928 1.78988 1.79636 1.81104 1.82548 1.82625 1.84220 1.87065 1.87681 1.89670 1.90685 1.93411 1.93944 1.95574 1.96602 1.98041 2.00062 2.05832 2.07160 2.09225 2.09802 2.11121 2.11754 2.13071 2.14311 2.16094 2.16873 2.19888 2.21903 2.23708 2.25160 2.26772 2.29271 2.29936 2.31287 2.33613 2.36061 2.38527 2.39458 2.40677 2.42668 2.43069 2.45899 2.47614 2.48388 2.50658 2.53581 2.54696 2.55274 2.56905 2.58622 2.60150 2.62460 2.63949 2.67167 2.68256 2.69003 2.71584 2.72083 2.73571 2.73989 2.75178 2.77345 2.77774 2.79305 2.80137 2.81191 2.82062 2.84152 2.85177 2.85807 2.86471 2.88089 2.89126 2.90151 2.90783 2.93196 2.94186 2.96097 2.96601 2.97470 2.98685 3.01223 3.05342 3.06777 3.07706 3.11114 3.12838 3.15035 3.21499 3.27205 3.28748 3.33212 3.34438 3.39038 3.46763 3.47669 3.50295 3.50503 3.55453 3.57178 3.60919 3.63472 3.65054 3.71183 3.72356 3.77754 3.78292 3.79853 3.85026 3.87998 3.93626 3.94451 3.96982 4.00093 4.03358 4.05908 4.09903 4.23268 4.29745 4.39829 4.42667 4.47035 4.50157 4.73126 4.87131 4.93361 4.98878 5.03151 5.04437 5.14009 5.18061 5.20966 5.22706 5.86607 6.20272 9.77508 23.64044 23.83274 23.84519 23.86794 23.89304 23.90678 23.98431 24.06407 24.12549 25.82659 26.02887 26.55904 35.32338 35.47740 35.63894 35.64688 35.66958 49.88922 49.97759 215.76688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.421818 -0.182744 -0.155923 0.143662 -0.329176 -0.104582 0.014761 -0.211500 -0.213564 -0.309167 -1.109585 0.145937 1.186750 -0.168034 -0.688931 -0.105911 -0.496095 0.207374 0.200923 0.200391 0.201622 0.228650 0.211103 0.353495 0.174563 0.196621 0.187541 -0.00000 1.0869 15.3555 0.2239 15.3955 -128.7876 -109.6602 -102.7489 -17.9404 7.4450 -0.4809 -15.0554 4.0720 10.9833 -17.9404 7.4450 -0.4809 -5.0692 98.2583 -6.7241 28.8004 131.2090 -4.9437 -13.4206 14.0919 -8.8690 9.3713 -5455.0161 -1556.7606 -523.9515 -184.0019 25.3119 -158.9907 18.8231 14.9478 -7.6533 -1246.0777 -949.5325 -330.7922 -42.5097 37.4299 -30.9344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-326 VALENTIN 2023-05-20T00:00:00.000 0 Electronic spectrum Imidacloprid/ CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1233.5687431 RMSD=4.146e-09 PG=C01 [X(C9H10Cl1N5O2)] 0 4.7822494452 -0.9897029108 -0.7206657201 0 -3.1339877795 -2.8527002516 0.0457482043 0 -3.7756747886 -1.2965478848 -1.3252419006 0 -1.3537620552 1.2329261701 0.6666698067 0 -2.6281989601 1.0655163525 -1.1315063582 0 -2.2582817025 -0.8695585137 0.3256235198 0 2.2984517775 -1.3149317601 0.0968397776 0 -3.0869724684 -1.6796960972 -0.3533175504 0 -1.1517131866 2.5003626802 -0.0544678196 0 -2.3299798379 2.5004746148 -1.0362333508 0 -0.4123998412 0.7853206605 1.6953118489 0 -2.1313472033 0.4087227491 -0.0724249498 0 0.9304128645 0.3813904162 1.1247449435 0 1.9892566183 1.2876192449 1.0263911726 0 1.1430957427 -0.9118163772 0.64591996 0 3.1933067159 0.8867165912 0.4597874261 0 3.2700677695 -0.4293383776 0.0141807256 0 -0.1897131128 2.4822981608 -0.5777236668 0 -1.1687730401 3.3420445516 0.6370381266 0 -3.1944555575 3.036308527 -0.6335070451 0 -2.0711509052 2.9113572154 -2.0104208236 0 -0.868604121 -0.0455258712 2.2307774222 0 -0.2899061456 1.6126865443 2.3964026692 0 -3.4028398429 0.6778205527 -1.6511137571 0 1.8785104402 2.301722872 1.3952297841 0 0.3555586282 -1.6552963274 0.7031179674 0 4.0339772717 1.5613441782 0.3697538657 Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H10ClN5O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7822,-.9897,-.7207;-3.134,-2.8527,.0457;-3.7757,-1.2965,-1.3252;-1.3538,1.2329,.6667;-2.6282,1.0655,-1.1315;-2.2583,-.8696,.3256;2.2985,-1.3149,.0968;-3.087,-1.6797,-.3533;-1.1517,2.5004,-.0545;-2.33,2.5005,-1.0362;-.4124,.7853,1.6953;-2.1313,.4087,-.0724;.9304,.3814,1.1247;1.9893,1.2876,1.0264;1.1431,-.9118,.6459;3.1933,.8867,.4598;3.2701,-.4293,.0142;-.1897,2.4823,-.5777;-1.1688,3.342,.637;-3.1945,3.0363,-.6335;-2.0712,2.9114,-2.0104;-.8686,-.0455,2.2308;-.2899,1.6127,2.3964;-3.4028,.6778,-1.6511;1.8785,2.3017,1.3952;.3556,-1.6553,.7031;4.034,1.5613,.3698; oldchk=/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Imidacloprid/ CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 863 A 761 A 761 1113 863 66 66 1293.0849600758 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0263660826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.168535 0.000000 8.584738 2.170941 0.000000 6.671987 4.499677 4.028848 0.000000 7.701134 4.122399 2.633170 2.210351 0.000000 7.118865 2.185873 2.282577 2.314068 2.450425 0.000000 2.635022 5.646126 6.238403 4.489427 5.607785 4.584160 0.000000 7.907951 1.239920 1.251299 3.539458 2.890025 1.343135 5.416502 0.000000 6.916378 5.709180 4.787126 1.472161 2.323533 3.567258 5.146164 4.615997 0.000000 7.928728 5.520289 4.073198 2.336570 1.468713 3.635508 6.104389 4.302701 1.533680 0.000000 5.997669 4.833559 4.976901 1.464451 3.602662 2.832305 3.783502 4.174509 2.559235 3.752360 0.000000 7.083335 3.414108 2.679797 1.352853 1.341601 1.344826 4.756338 2.313788 2.309754 2.311668 2.494293 0.000000 4.485764 5.304991 5.564636 2.480403 4.268772 3.517278 2.409487 4.751014 3.196222 4.448652 1.513886 3.287604 0.000000 4.004899 6.659695 6.741108 3.362761 5.101642 4.815192 2.780816 6.039591 3.536198 4.937736 2.543170 4.354220 1.397167 0.000000 3.888067 4.735048 5.312984 3.291603 4.614299 3.416686 1.341208 4.413796 4.171290 5.151274 2.530032 3.603029 1.395310 2.387104 0.000000 2.727482 7.361340 7.517957 4.564920 6.037724 5.729077 2.404111 6.832973 4.663423 5.945501 3.812863 5.372492 2.412097 1.389784 2.733630 0.000000 1.772202 6.847307 7.224167 4.956679 6.191667 5.554587 1.317249 6.489253 5.304716 6.406848 4.226366 5.466729 2.713783 2.369175 2.270658 1.391567 0.000000 6.065941 6.125331 5.262849 2.112926 2.874049 4.041034 4.589657 5.076088 1.095248 2.188905 2.845349 2.885305 2.926926 2.957761 3.846257 3.881641 4.560489 0.000000 7.484789 6.525838 5.671245 2.117423 3.231138 4.361377 5.831028 5.466093 1.089449 2.203742 2.868603 3.167691 3.661955 3.787534 4.841503 5.008772 5.857866 1.781395 0.000000 8.935557 5.928361 4.426054 2.886313 2.110135 4.129425 7.045476 4.725543 2.189822 1.093903 4.269681 2.889502 5.211006 5.716996 6.003247 6.827851 7.363441 3.055899 2.410633 0.000000 7.990672 6.211426 4.591442 3.240153 2.118944 4.448308 6.433933 4.985545 2.200008 1.088512 4.583006 3.165854 5.023881 5.324064 5.657224 6.157565 6.617241 2.403439 2.829985 1.781381 0.000000 6.444737 4.217410 4.760398 2.077559 3.954180 2.497968 4.024341 3.777462 3.432790 4.392163 1.088647 2.665634 2.154536 3.375676 2.703547 4.528201 4.710543 3.839071 3.755761 4.807433 5.308205 0.000000 6.497331 5.792586 5.870679 2.065910 4.267687 3.784728 4.534152 5.120969 2.745441 4.090606 1.091360 3.306893 2.149973 2.679027 3.389808 4.050961 4.745341 3.100273 2.618864 4.432094 4.927420 1.764084 0.000000 8.404883 3.926347 2.035517 3.143085 1.010133 2.758965 6.287379 2.709600 3.307342 2.202538 4.489193 2.044839 5.154643 6.051082 5.335620 6.928830 6.966111 3.838292 4.162305 2.577094 2.625106 4.691978 5.191023 0.000000 4.872597 7.315348 7.233141 3.481481 5.312535 5.321103 3.865535 6.600389 3.365017 4.864453 2.763656 4.670805 2.158640 1.084764 3.380700 2.146156 3.361908 2.864036 3.308030 5.512746 5.250708 3.708686 2.485789 6.309511 0.000000 4.697421 3.747378 4.616279 3.356328 4.435254 2.755367 2.063554 3.601065 4.485009 5.244797 2.744234 3.323604 2.157851 3.381453 1.084550 3.817572 3.236042 4.365497 5.225071 6.033268 5.840080 2.534498 3.736783 5.011128 4.296091 0.000000 2.873459 8.424280 8.487121 5.405900 6.847205 6.745647 3.370385 7.857169 5.287070 6.584734 4.704209 6.287709 3.405057 2.164944 3.814445 1.081645 2.161668 4.425543 5.505538 7.445287 6.690318 5.484592 4.775553 7.756982 2.499160 4.897823 0.000000 C9H10ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7698,-.9507,-.8907;-3.0301,-2.8997,.5544;-3.7953,-1.5285,-.9447;-1.3428,1.2715,.597;-2.7111,.8666,-1.091;-2.2007,-.8772,.5531;2.3472,-1.2379,.1053;-3.0414,-1.78,.0218;-1.2205,2.4512,-.275;-2.4518,2.3096,-1.1783;-.3316,.9685,1.6121;-2.1355,.349,.0047;.9885,.5332,1.0123;2.012,1.4468,.7481;1.213,-.8014,.6726;3.1937,1.0116,.1602;3.2852,-.345,-.1359;-.2895,2.3955,-.8492;-1.2241,3.3667,.3156;-3.3081,2.8679,-.7886;-2.2611,2.6109,-2.2068;-.7313,.1947,2.2653;-.1949,1.8742,2.2055;-3.5018,.4031,-1.5157;1.8915,2.4939,1.0045;.453,-1.5517,.8613;4.007,1.691,-.0563; 0.6964754 0.2227309 0.1899565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 761 RedAO= T EigKep= 1.94D-06 NBF= 761 NBsUse= 761 1.00D-06 EigRej= -1.00D+00 NBFU= 761 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 857 851 854 854 857 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1233.57160431121 -1233.62640567471 -0.054801363496 -1233.62615625891 0.000249415795 -1233.62683147608 -0.000675217166 -1233.62685276008 -0.000021283999 -1233.62685719676 -0.000004436679 -1233.62685810428 -0.000000907525 -1233.62685817092 -0.000000066633 -1233.62685818663 -0.000000015713 -1233.62685818751 -0.000000000877 -1233.62685818753 -0.000000000022 -1233.62685818754 -0.000000000008 -1233.62685819 12 1.229163024205e+03 -5.483878023825e+03 1.728029340465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245214777 LenY= 4244469145 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT15212.600S 2023-05-20T00:38:58.000 -101.55819 -19.14959 -19.14615 -14.56897 -14.36639 -14.35804 -14.34775 -14.33247 -10.31046 -10.27471 -10.22180 -10.22084 -10.22071 -10.21987 -10.20340 -10.20042 -10.19838 -9.47306 -7.23668 -7.22850 -7.22794 -1.23075 -1.04928 -1.03804 -0.97739 -0.94818 -0.92434 -0.86131 -0.82937 -0.78701 -0.77757 -0.72309 -0.68509 -0.65766 -0.64736 -0.63001 -0.59231 -0.56629 -0.54698 -0.53279 -0.52248 -0.51778 -0.51408 -0.49498 -0.49068 -0.47657 -0.45020 -0.44612 -0.43151 -0.41965 -0.41653 -0.40830 -0.39936 -0.38621 -0.38121 -0.35257 -0.34644 -0.32668 -0.32403 -0.31768 -0.30647 -0.28999 -0.28228 -0.27880 -0.26823 -0.25562 -0.07558 -0.05017 -0.03827 -0.00121 0.00527 0.01063 0.01850 0.02006 0.02760 0.03447 0.03769 0.04390 0.04428 0.05237 0.05835 0.06534 0.07038 0.07198 0.07712 0.08293 0.08896 0.09236 0.09553 0.10019 0.10559 0.11258 0.11626 0.11710 0.11885 0.12524 0.12910 0.13215 0.13720 0.14093 0.14443 0.14526 0.14929 0.15520 0.15942 0.16363 0.16395 0.17192 0.17365 0.17667 0.17877 0.18272 0.19072 0.19364 0.19519 0.20194 0.20447 0.20808 0.21043 0.21414 0.21608 0.22118 0.22288 0.22773 0.23204 0.23415 0.23588 0.23821 0.24445 0.24712 0.25001 0.25493 0.25975 0.26707 0.26969 0.27174 0.27414 0.27923 0.27954 0.28667 0.28865 0.29354 0.29841 0.30008 0.30404 0.30699 0.31222 0.31577 0.32117 0.32566 0.32812 0.32877 0.33292 0.34021 0.34448 0.34680 0.35039 0.36006 0.36433 0.36682 0.37376 0.37876 0.38435 0.38795 0.39660 0.39727 0.40771 0.41054 0.41728 0.41868 0.42398 0.43096 0.43178 0.43891 0.45371 0.45440 0.46722 0.46977 0.47653 0.48663 0.48866 0.49646 0.49873 0.50673 0.51605 0.52425 0.53171 0.53699 0.54101 0.54804 0.55059 0.55738 0.56523 0.57036 0.57305 0.58247 0.58341 0.58922 0.59568 0.59937 0.60487 0.61207 0.61690 0.61922 0.62347 0.63437 0.63743 0.63905 0.64096 0.64692 0.64974 0.65709 0.66362 0.66639 0.67166 0.67427 0.68195 0.69010 0.69346 0.69686 0.70229 0.71056 0.72105 0.72416 0.73719 0.74122 0.74412 0.75177 0.75546 0.76346 0.76744 0.77542 0.78123 0.78741 0.79148 0.79988 0.81121 0.81531 0.82157 0.82578 0.83410 0.84568 0.85220 0.85738 0.86471 0.87001 0.89105 0.89648 0.90351 0.90504 0.91142 0.92371 0.92747 0.93431 0.94182 0.95271 0.96006 0.96688 0.97244 0.97568 0.99653 1.00095 1.00880 1.01681 1.02184 1.02895 1.03314 1.03819 1.05109 1.05706 1.06895 1.07151 1.07758 1.08180 1.08827 1.10003 1.11130 1.11598 1.12025 1.12212 1.13272 1.13340 1.14421 1.14885 1.15123 1.15676 1.16450 1.16680 1.17256 1.17777 1.18053 1.18470 1.19098 1.19829 1.20753 1.21033 1.22224 1.23091 1.24306 1.24975 1.25390 1.26016 1.26389 1.27804 1.28218 1.28892 1.29255 1.29639 1.31019 1.31666 1.32162 1.33209 1.34202 1.35305 1.35567 1.36723 1.37365 1.37748 1.38849 1.39581 1.40504 1.41055 1.41436 1.42368 1.43925 1.44665 1.44850 1.45248 1.46263 1.47114 1.48098 1.49374 1.50838 1.51046 1.51372 1.53128 1.54107 1.54237 1.54489 1.55275 1.56034 1.57478 1.57713 1.58706 1.59019 1.60193 1.61861 1.62687 1.64328 1.64765 1.65688 1.66543 1.68072 1.69783 1.70415 1.71017 1.72066 1.73395 1.75067 1.75785 1.76519 1.77833 1.78686 1.80497 1.81256 1.83258 1.83818 1.85565 1.86662 1.87730 1.89011 1.90529 1.91220 1.91630 1.92834 1.94508 1.95648 1.96971 1.98450 2.00511 2.01933 2.02645 2.03454 2.04456 2.05539 2.07067 2.07590 2.08625 2.09983 2.11149 2.12926 2.14206 2.14967 2.15970 2.16254 2.16708 2.18902 2.19429 2.20819 2.21840 2.22544 2.24775 2.24904 2.26295 2.27660 2.28905 2.30178 2.32410 2.34496 2.35824 2.37084 2.40790 2.41574 2.41929 2.43796 2.47308 2.47848 2.48722 2.49122 2.50584 2.51270 2.54378 2.56273 2.57317 2.57983 2.60012 2.60808 2.62228 2.63575 2.65828 2.68199 2.68853 2.69881 2.70851 2.72924 2.73271 2.73723 2.76882 2.78444 2.79405 2.79700 2.81263 2.81823 2.83875 2.84203 2.86098 2.86461 2.90049 2.90998 2.92369 2.92563 2.93835 2.94354 2.94733 2.96584 2.97524 2.98574 2.98674 2.98868 3.00908 3.02251 3.03392 3.05875 3.06789 3.07362 3.08662 3.09999 3.11483 3.12482 3.14545 3.15561 3.16618 3.18003 3.19478 3.19718 3.20311 3.21903 3.22306 3.24750 3.25767 3.26594 3.26702 3.28486 3.29259 3.30323 3.31541 3.32486 3.34234 3.35051 3.35866 3.36237 3.38044 3.39218 3.40292 3.41212 3.42390 3.42948 3.44302 3.46376 3.48044 3.50632 3.51025 3.53138 3.54092 3.55063 3.55910 3.56491 3.57728 3.59081 3.60233 3.61893 3.62461 3.63757 3.64435 3.66500 3.67619 3.67924 3.69259 3.72552 3.73332 3.74416 3.75766 3.76969 3.78048 3.78966 3.81078 3.82033 3.86595 3.87808 3.90444 3.91514 3.92786 3.95406 3.95926 3.97332 4.00022 4.01379 4.01870 4.03717 4.05182 4.05952 4.07982 4.10048 4.10717 4.11684 4.12336 4.13703 4.15979 4.17278 4.17823 4.19367 4.20660 4.22911 4.24234 4.24563 4.24781 4.25272 4.26339 4.27539 4.28663 4.30417 4.31616 4.32119 4.33543 4.35963 4.36534 4.37932 4.39257 4.40268 4.40903 4.43810 4.44242 4.44873 4.45567 4.47620 4.50574 4.51502 4.52195 4.54238 4.54539 4.55618 4.56887 4.59873 4.60993 4.63568 4.66607 4.67703 4.69732 4.70800 4.72495 4.73523 4.74824 4.76156 4.77967 4.80414 4.84404 4.85786 4.86337 4.87057 4.88132 4.89120 4.91641 4.97076 4.99016 4.99494 5.03460 5.04564 5.06222 5.07407 5.08733 5.09977 5.12222 5.14422 5.14526 5.15349 5.17852 5.18696 5.23237 5.23432 5.27891 5.31257 5.32127 5.32639 5.35643 5.41366 5.42094 5.42787 5.46580 5.48213 5.52981 5.58188 5.61510 5.63795 5.68222 5.70768 5.71111 5.73209 5.75688 5.77380 5.81278 5.83667 5.84339 5.87373 5.88910 5.92972 5.95441 6.01561 6.06574 6.13273 6.16869 6.18012 6.32930 6.35776 6.37006 6.45181 6.66462 6.84830 7.08750 7.12526 7.13899 7.16868 7.19100 7.21919 7.22553 7.28900 7.31513 7.32113 7.34439 7.35657 7.38462 7.40428 7.40807 7.44906 7.46843 7.49861 7.51303 7.53233 7.55040 7.58882 7.60411 7.62849 7.64395 7.72016 7.74469 7.75966 7.78690 7.81032 7.86304 7.90526 7.91310 7.96487 8.01860 8.04205 8.13279 8.14676 8.20914 8.27508 8.29048 8.31820 8.34200 8.39946 8.42597 8.55033 8.63221 8.78325 10.01522 10.10724 10.33401 10.38918 10.41699 10.44040 10.44679 10.49566 10.54714 10.59093 10.65597 10.66723 10.70358 10.77054 10.80373 10.88744 10.92848 10.96048 11.12935 11.19155 11.28749 11.35180 11.47300 11.48005 11.67165 11.78656 14.30791 14.33360 14.34220 14.42046 14.57043 14.61080 14.65373 14.84369 15.06751 15.40403 24.21865 24.34431 24.46071 24.49639 24.88736 25.19122 25.20378 25.39963 25.65999 25.96367 26.82915 28.19489 36.04736 36.12090 36.19842 36.24437 36.33239 50.29220 50.44299 216.03555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H -0.420425 -0.539154 -0.482730 -0.693434 -0.951421 -0.449374 -0.966217 0.269287 0.009189 0.054521 -0.404475 1.461139 0.915147 0.178395 -0.140748 -0.025333 0.290863 0.182692 0.177443 0.164998 0.173472 0.201084 0.182882 0.280133 0.160923 0.202684 0.168460 -0.00000 1.0695 15.0762 0.2314 15.1158 -128.1217 -109.0528 -102.2207 -17.7810 7.4722 -0.4661 -14.9899 4.0789 10.9110 -17.7810 7.4722 -0.4661 -6.4966 94.2091 -6.8927 27.7145 128.1454 -5.3854 -13.9194 13.4941 -8.2171 9.1352 -5431.3838 -1548.5116 -522.0319 -180.8314 31.0260 -152.3525 17.3076 15.3728 -6.9833 -1237.3215 -943.6742 -329.7187 -40.9067 35.1095 -29.4485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-326 VALENTIN 2023-05-20T00:00:00.000 0 Single Point Imidacloprid/ CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1233.6268582 RMSD=4.613e-09 Dipole=0.5552216,5.8665774,0.8013335 Quadrupole=-12.3546209,4.0023102,8.3523108,-13.2270933,2.8266765,-1.786876 PG=C01 [X(C9H10Cl1N5O2)] 0 4.7822494452 -0.9897029108 -0.7206657201 0 -3.1339877795 -2.8527002516 0.0457482043 0 -3.7756747886 -1.2965478848 -1.3252419006 0 -1.3537620552 1.2329261701 0.6666698067 0 -2.6281989601 1.0655163525 -1.1315063582 0 -2.2582817025 -0.8695585137 0.3256235198 0 2.2984517775 -1.3149317601 0.0968397776 0 -3.0869724684 -1.6796960972 -0.3533175504 0 -1.1517131866 2.5003626802 -0.0544678196 0 -2.3299798379 2.5004746148 -1.0362333508 0 -0.4123998412 0.7853206605 1.6953118489 0 -2.1313472033 0.4087227491 -0.0724249498 0 0.9304128645 0.3813904162 1.1247449435 0 1.9892566183 1.2876192449 1.0263911726 0 1.1430957427 -0.9118163772 0.64591996 0 3.1933067159 0.8867165912 0.4597874261 0 3.2700677695 -0.4293383776 0.0141807256 0 -0.1897131128 2.4822981608 -0.5777236668 0 -1.1687730401 3.3420445516 0.6370381266 0 -3.1944555575 3.036308527 -0.6335070451 0 -2.0711509052 2.9113572154 -2.0104208236 0 -0.868604121 -0.0455258712 2.2307774222 0 -0.2899061456 1.6126865443 2.3964026692 0 -3.4028398429 0.6778205527 -1.6511137571 0 1.8785104402 2.301722872 1.3952297841 0 0.3555586282 -1.6552963274 0.7031179674 0 4.0339772717 1.5613441782 0.3697538657